1-(1H-indol-2-ylmethyl)-N-methyl-N-(2-phenylethyl)piperidin-3-amine

• ChemBase编号: 508843
• 分子式: C23H29N3
• 平均质量: 347.49646
• 单一同位素质量: 347.23614794
• SMILES: c1([nH]c2c(c1)cccc2)CN1CC(N(CCc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)Cc1cc2c([nH]1)cccc2)CCc1ccccc1
• InChI: InChI=1S/C23H29N3/c1-25(15-13-19-8-3-2-4-9-19)22-11-7-14-26(18-22)17-21-16-20-10-5-6-12-23(20)24-21/h2-6,8-10,12,16,22,24H,7,11,13-15,17-18H2,1H3
• InChIKey: UGCGHCYNODRLDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-indol-2-ylmethyl)-N-methyl-N-(2-phenylethyl)piperidin-3-amine
• IUPAC传统名: 1-(1H-indol-2-ylmethyl)-N-methyl-N-(2-phenylethyl)piperidin-3-amine
• 别名: 1-(1H-indol-2-ylmethyl)-N-methyl-N-(2-phenylethyl)-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 15.660709
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.77972525
• LogD (pH = 7.4): 2.1595476
• Log P: 4.430749
• 摩尔折射率: 110.1626 cm^3
• 极化性: 44.106815 Å^3
• 极化表面积: 22.27 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: 2
• 质子供体: 1
• Log P: 4.95
• LOG S: -3.99
• 极化表面积: 22.27 Å^2
• 可自由旋转的化学键: 6