2-[3-({methyl[(1-methyl-1H-indol-3-yl)methyl]amino}methyl)piperidin-1-yl]ethan-1-ol

• ChemBase编号: 720569
• 分子式: C19H29N3O
• 平均质量: 315.45306
• 单一同位素质量: 315.23106256
• SMILES: c1(cn(c2c1cccc2)C)CN(CC1CN(CCC1)CCO)C
• Canonical SMILES: OCCN1CCCC(C1)CN(Cc1cn(c2c1cccc2)C)C
• InChI: InChI=1S/C19H29N3O/c1-20(12-16-6-5-9-22(13-16)10-11-23)14-17-15-21(2)19-8-4-3-7-18(17)19/h3-4,7-8,15-16,23H,5-6,9-14H2,1-2H3
• InChIKey: UINVVESXNNCCJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-({methyl[(1-methyl-1H-indol-3-yl)methyl]amino}methyl)piperidin-1-yl]ethan-1-ol
• IUPAC传统名: 2-[3-({methyl[(1-methylindol-3-yl)methyl]amino}methyl)piperidin-1-yl]ethanol
• 别名: 2-[3-({methyl[(1-methyl-1H-indol-3-yl)methyl]amino}methyl)piperidin-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.593244
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.3957345
• LogD (pH = 7.4): -0.9437296
• Log P: 2.0759423
• 摩尔折射率: 97.0465 cm^3
• 极化性: 38.71157 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: 2.4
• LOG S: -2.54
• 极化表面积: 31.64 Å^2
• 可自由旋转的化学键: 6