1-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-N,N-dimethylazepan-4-amine

• ChemBase编号: 548372
• 分子式: C21H35N3O
• 平均质量: 345.5221
• 单一同位素质量: 345.27801276
• SMILES: c1(CN2CCCC2)c(ccc(c1)CN1CCC(N(C)C)CCC1)OC
• Canonical SMILES: COc1ccc(cc1CN1CCCC1)CN1CCCC(CC1)N(C)C
• InChI: InChI=1S/C21H35N3O/c1-22(2)20-7-6-13-24(14-10-20)16-18-8-9-21(25-3)19(15-18)17-23-11-4-5-12-23/h8-9,15,20H,4-7,10-14,16-17H2,1-3H3
• InChIKey: ZEKKNJWZANNUCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-N,N-dimethylazepan-4-amine
• IUPAC传统名: 1-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-N,N-dimethylazepan-4-amine
• 别名: 1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)benzyl]-N,N-dimethylazepan-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -5.3525033
• LogD (pH = 7.4): -1.5003122
• Log P: 2.6483343
• 摩尔折射率: 107.2433 cm^3
• 极化性: 41.7801 Å^3
• 极化表面积: 18.95 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: 4
• 质子供体: 0
• Log P: 2.24
• LOG S: -2.62
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 6