(1H-indol-3-ylmethyl)({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)methylamine

• ChemBase编号: 504189
• 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(CC1CN(CCc2ccc(cc2)OC)CCC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(Cc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C25H33N3O/c1-27(19-22-16-26-25-8-4-3-7-24(22)25)17-21-6-5-14-28(18-21)15-13-20-9-11-23(29-2)12-10-20/h3-4,7-12,16,21,26H,5-6,13-15,17-19H2,1-2H3
• InChIKey: HKXCWBAEABWSOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.973267
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.420063
• LogD (pH = 7.4): 1.06505
• Log P: 4.3978314
• 摩尔折射率: 121.6883 cm^3
• 极化性: 48.413284 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: 4.66
• LOG S: -3.89
• 极化表面积: 31.5 Å^2
• 可自由旋转的化学键: 7