[(3S,5R)-5-[(dimethylamino)methyl]-1-[(1-ethyl-1H-indol-6-yl)methyl]piperidin-3-yl]methanol

• ChemBase编号: 507029
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: N1(C[C@H](C[C@@H](C1)CO)CN(C)C)Cc1cc2n(ccc2cc1)CC
• Canonical SMILES: OC[C@H]1C[C@H](CN(C)C)CN(C1)Cc1ccc2c(c1)n(CC)cc2
• InChI: InChI=1S/C20H31N3O/c1-4-23-8-7-19-6-5-16(10-20(19)23)12-22-13-17(11-21(2)3)9-18(14-22)15-24/h5-8,10,17-18,24H,4,9,11-15H2,1-3H3/t17-,18+/m1/s1
• InChIKey: KMHLQCIMKCSERT-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.430896
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.405643
• LogD (pH = 7.4): -0.8903481
• Log P: 2.092703
• 摩尔折射率: 101.8043 cm^3
• 极化性: 40.557056 Å^3
• 极化表面积: 31.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.96
• LOG S: -2.97
• 极化表面积: 31.64 Å^2
• 可自由旋转的化学键: 6