3-[(dimethylamino)methyl]-1-[(1-ethyl-1H-indol-6-yl)methyl]piperidin-3-ol

• ChemBase编号: 554631
• 分子式: C19H29N3O
• 平均质量: 315.45306
• 单一同位素质量: 315.23106256
• SMILES: n1(c2c(cc1)ccc(c2)CN1CC(CN(C)C)(O)CCC1)CC
• Canonical SMILES: CCn1ccc2c1cc(cc2)CN1CCCC(C1)(O)CN(C)C
• InChI: InChI=1S/C19H29N3O/c1-4-22-11-8-17-7-6-16(12-18(17)22)13-21-10-5-9-19(23,15-21)14-20(2)3/h6-8,11-12,23H,4-5,9-10,13-15H2,1-3H3
• InChIKey: VNICUNHAXDHKMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-[(1-ethyl-1H-indol-6-yl)methyl]piperidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-[(1-ethylindol-6-yl)methyl]piperidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-[(1-ethyl-1H-indol-6-yl)methyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.041851
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.769427
• LogD (pH = 7.4): -0.07947451
• Log P: 2.3117642
• 摩尔折射率: 96.7447 cm^3
• 极化性: 38.7103 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: 2.3
• LOG S: -2.46
• 极化表面积: 31.64 Å^2
• 可自由旋转的化学键: 5