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

• ChemBase编号: 333541
• 分子式: C23H36N6O2
• 平均质量: 428.57094
• 单一同位素质量: 428.28997442
• SMILES: c1(n(ccn1)C)CN1C[C@H](C(=O)NCCCN(C)C)C[C@@H](C1)COc1cnc(cc1)C
• Canonical SMILES: CN(CCCNC(=O)[C@@H]1C[C@H](COc2ccc(nc2)C)CN(C1)Cc1nccn1C)C
• InChI: InChI=1S/C23H36N6O2/c1-18-6-7-21(13-26-18)31-17-19-12-20(23(30)25-8-5-10-27(2)3)15-29(14-19)16-22-24-9-11-28(22)4/h6-7,9,11,13,19-20H,5,8,10,12,14-17H2,1-4H3,(H,25,30)/t19-,20+/m0/s1
• InChIKey: DCWBNEHEBDLBBQ-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.495271
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -5.103948
• LogD (pH = 7.4): -2.100196
• Log P: 0.035071194
• 摩尔折射率: 122.6065 cm^3
• 极化性: 47.51413 Å^3
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.25
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 9