(1H-indol-3-ylmethyl)[2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amine

• ChemBase编号: 736833
• 分子式: C25H33N3O
• 平均质量: 391.54902
• 单一同位素质量: 391.26236269
• SMILES: c1(c[nH]c2c1cccc2)CN(CC1CCN(CC1)C)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN(Cc1c[nH]c2c1cccc2)CC1CCN(CC1)C
• InChI: InChI=1S/C25H33N3O/c1-27-14-11-21(12-15-27)18-28(16-13-20-7-9-23(29-2)10-8-20)19-22-17-26-25-6-4-3-5-24(22)25/h3-10,17,21,26H,11-16,18-19H2,1-2H3
• InChIKey: SANFSFYTDNUBJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-indol-3-ylmethyl)[2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amine
• IUPAC传统名: (1H-indol-3-ylmethyl)[2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amine
• 别名: (1H-indol-3-ylmethyl)[2-(4-methoxyphenyl)ethyl][(1-methyl-4-piperidinyl)methyl]amine

理论计算性质

JChem

• Acid pKa: 15.973125
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.426247
• LogD (pH = 7.4): -0.54887575
• Log P: 4.3562746
• 摩尔折射率: 121.7871 cm^3
• 极化性: 48.41328 Å^3
• 极化表面积: 31.5 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.49
• LOG S: -3.32
• 极化表面积: 31.5 Å^2
• 可自由旋转的化学键: 7