[(3S,5R)-5-[(dimethylamino)methyl]-1-[(1-methyl-1H-indol-2-yl)methyl]piperidin-3-yl]methanol

• ChemBase编号: 822515
• 分子式: C19H29N3O
• 平均质量: 315.45306
• 单一同位素质量: 315.23106256
• SMILES: c1(n(c2c(c1)cccc2)C)CN1C[C@H](C[C@@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1C[C@H](CN(C)C)CN(C1)Cc1cc2c(n1C)cccc2
• InChI: InChI=1S/C19H29N3O/c1-20(2)10-15-8-16(14-23)12-22(11-15)13-18-9-17-6-4-5-7-19(17)21(18)3/h4-7,9,15-16,23H,8,10-14H2,1-3H3/t15-,16+/m1/s1
• InChIKey: RUIYVGRDIDDGRP-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.430895
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.6862924
• LogD (pH = 7.4): -1.1965594
• Log P: 1.6558963
• 摩尔折射率: 96.9332 cm^3
• 极化性: 38.71176 Å^3
• 极化表面积: 31.64 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: 3
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.15
• 极化表面积: 31.64 Å^2
• 可自由旋转的化学键: 5