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

• ChemBase编号: 395259
• 分子式: C22H34N6O2
• 平均质量: 414.54436
• 单一同位素质量: 414.27432436
• SMILES: c1(n(ccn1)C)CN1C[C@H](C(=O)NCCN(C)C)C[C@@H](C1)COc1cnc(cc1)C
• Canonical SMILES: CN(CCNC(=O)[C@@H]1C[C@H](COc2ccc(nc2)C)CN(C1)Cc1nccn1C)C
• InChI: InChI=1S/C22H34N6O2/c1-17-5-6-20(12-25-17)30-16-18-11-19(22(29)24-7-9-26(2)3)14-28(13-18)15-21-23-8-10-27(21)4/h5-6,8,10,12,18-19H,7,9,11,13-16H2,1-4H3,(H,24,29)/t18-,19+/m0/s1
• InChIKey: XAPQBXMFNRIRLV-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-[2-(dimethylamino)ethyl]-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-[2-(dimethylamino)ethyl]-1-[(1-methylimidazol-2-yl)methyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}piperidine-3-carboxamide
• 别名: (3R,5S)-N-[2-(dimethylamino)ethyl]-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: 15.404808
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.7281976
• LogD (pH = 7.4): -1.4071501
• Log P: -0.024888545
• 摩尔折射率: 117.7411 cm^3
• 极化性: 45.67356 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: 1.2
• LOG S: -1.86
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 8