{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}(methyl)[1-(pyridin-3-yl)ethyl]amine

• ChemBase编号: 398550
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: c1(CN2CCCC2)c(ccc(c1)CN(C(c1cnccc1)C)C)OC
• Canonical SMILES: COc1ccc(cc1CN1CCCC1)CN(C(c1cccnc1)C)C
• InChI: InChI=1S/C21H29N3O/c1-17(19-7-6-10-22-14-19)23(2)15-18-8-9-21(25-3)20(13-18)16-24-11-4-5-12-24/h6-10,13-14,17H,4-5,11-12,15-16H2,1-3H3
• InChIKey: RAYXAAPSIYSZHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.5017197
• LogD (pH = 7.4): 0.9872928
• Log P: 3.0275412
• 摩尔折射率: 104.0221 cm^3
• 极化性: 40.464863 Å^3
• 极化表面积: 28.6 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: 4
• 质子供体: 0
• Log P: 2.59
• LOG S: -1.58
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 7