(3R,5S)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-[2-(1-methylpyrrolidin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 778218
• 分子式: C25H38N6O2
• 平均质量: 454.60822
• 单一同位素质量: 454.30562449
• SMILES: c1(n(ccn1)C)CN1C[C@H](C(=O)NCCC2N(CCC2)C)C[C@@H](C1)COc1cnc(cc1)C
• Canonical SMILES: Cc1ccc(cn1)OC[C@@H]1CN(C[C@@H](C1)C(=O)NCCC1CCCN1C)Cc1nccn1C
• InChI: InChI=1S/C25H38N6O2/c1-19-6-7-23(14-28-19)33-18-20-13-21(16-31(15-20)17-24-26-10-12-30(24)3)25(32)27-9-8-22-5-4-11-29(22)2/h6-7,10,12,14,20-22H,4-5,8-9,11,13,15-18H2,1-3H3,(H,27,32)/t20-,21+,22?/m0/s1
• InChIKey: OVHYBRFBGLXLKV-UGGDCYSXSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-[2-(1-methylpyrrolidin-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-1-[(1-methylimidazol-2-yl)methyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-[2-(1-methylpyrrolidin-2-yl)ethyl]piperidine-3-carboxamide
• 别名: (3R,5S)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-5-{[(6-methyl-3-pyridinyl)oxy]methyl}-N-[2-(1-methyl-2-pyrrolidinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.50196
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.6549206
• LogD (pH = 7.4): -1.6839789
• Log P: 0.50063574
• 摩尔折射率: 129.8177 cm^3
• 极化性: 50.468548 Å^3
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.94
• LOG S: -2.7
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 9