3-[(3R,4S)-4-(dimethylamino)-1-[(1-methyl-1H-indol-2-yl)methyl]piperidin-3-yl]propan-1-ol

• ChemBase编号: 821019
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: c1(n(c2c(c1)cccc2)C)CN1C[C@H]([C@H](CC1)N(C)C)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)Cc1cc2c(n1C)cccc2
• InChI: InChI=1S/C20H31N3O/c1-21(2)19-10-11-23(14-17(19)8-6-12-24)15-18-13-16-7-4-5-9-20(16)22(18)3/h4-5,7,9,13,17,19,24H,6,8,10-12,14-15H2,1-3H3/t17-,19+/m1/s1
• InChIKey: KTDAMDFDLZNFHO-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(dimethylamino)-1-[(1-methyl-1H-indol-2-yl)methyl]piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-4-(dimethylamino)-1-[(1-methylindol-2-yl)methyl]piperidin-3-yl]propan-1-ol
• 别名: 3-{(3R*,4S*)-4-(dimethylamino)-1-[(1-methyl-1H-indol-2-yl)methyl]piperidin-3-yl}propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.191985
• LogD (pH = 7.4): -1.019109
• Log P: 2.1156702
• 摩尔折射率: 101.4596 cm^3
• 极化性: 40.55852 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: -2.27
• 极化表面积: 31.64 Å^2
• 可自由旋转的化学键: 6