[(3S,5R)-5-[(dimethylamino)methyl]-1-(6-methoxy-1-methyl-1H-indole-2-carbonyl)piperidin-3-yl]methanol

• ChemBase编号: 582266
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: c1(n(c2c(c1)ccc(c2)OC)C)C(=O)N1C[C@H](C[C@@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1C[C@H](CN(C)C)CN(C1)C(=O)c1cc2c(n1C)cc(cc2)OC
• InChI: InChI=1S/C20H29N3O3/c1-21(2)10-14-7-15(13-24)12-23(11-14)20(25)19-8-16-5-6-17(26-4)9-18(16)22(19)3/h5-6,8-9,14-15,24H,7,10-13H2,1-4H3/t14-,15+/m1/s1
• InChIKey: WUXQDOCEZBAJTI-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-5-[(dimethylamino)methyl]-1-(6-methoxy-1-methyl-1H-indole-2-carbonyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-5-[(dimethylamino)methyl]-1-(6-methoxy-1-methylindole-2-carbonyl)piperidin-3-yl]methanol
• 别名: {(3S*,5R*)-5-[(dimethylamino)methyl]-1-[(6-methoxy-1-methyl-1H-indol-2-yl)carbonyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.430059
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.52929
• LogD (pH = 7.4): -1.2410635
• Log P: 0.85482067
• 摩尔折射率: 103.7255 cm^3
• 极化性: 40.638157 Å^3
• 极化表面积: 57.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.34
• LOG S: -3.53
• 极化表面积: 57.94 Å^2
• 可自由旋转的化学键: 5