{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}(methyl)[(2-methylpyridin-4-yl)methyl]amine

• ChemBase编号: 857919
• 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(Cc1cc(ncc1)C)C)OC
• Canonical SMILES: COc1ccc(cc1CN1CCCC1)CN(Cc1ccnc(c1)C)C
• InChI: InChI=1S/C21H29N3O/c1-17-12-19(8-9-22-17)15-23(2)14-18-6-7-21(25-3)20(13-18)16-24-10-4-5-11-24/h6-9,12-13H,4-5,10-11,14-16H2,1-3H3
• InChIKey: XDRLRZSTKCNTKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}(methyl)[(2-methylpyridin-4-yl)methyl]amine
• IUPAC传统名: {[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}(methyl)[(2-methylpyridin-4-yl)methyl]amine
• 别名: 1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-N-methyl-N-[(2-methylpyridin-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4403088
• LogD (pH = 7.4): 0.9734336
• Log P: 2.7423365
• 摩尔折射率: 104.1948 cm^3
• 极化性: 40.38613 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: 2.7
• LOG S: -1.67
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 7