(1H-indol-3-ylmethyl)[(2-methoxyphenyl)methyl](pyridin-3-ylmethyl)amine

• ChemBase编号: 357885
• 分子式: C23H23N3O
• 平均质量: 357.44822
• 单一同位素质量: 357.18411237
• SMILES: c1(c[nH]c2c1cccc2)CN(Cc1c(OC)cccc1)Cc1cnccc1
• Canonical SMILES: COc1ccccc1CN(Cc1c[nH]c2c1cccc2)Cc1cccnc1
• InChI: InChI=1S/C23H23N3O/c1-27-23-11-5-2-8-19(23)16-26(15-18-7-6-12-24-13-18)17-20-14-25-22-10-4-3-9-21(20)22/h2-14,25H,15-17H2,1H3
• InChIKey: VMSRZPONNQICLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-indol-3-ylmethyl)[(2-methoxyphenyl)methyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: (1H-indol-3-ylmethyl)[(2-methoxyphenyl)methyl](pyridin-3-ylmethyl)amine
• 别名: (1H-indol-3-ylmethyl)(2-methoxybenzyl)(pyridin-3-ylmethyl)amine

理论计算性质

JChem

• Acid pKa: 15.972827
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.940726
• LogD (pH = 7.4): 3.6355195
• Log P: 4.087007
• 摩尔折射率: 109.2187 cm^3
• 极化性: 43.48394 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.82
• LOG S: -2.76
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 7