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

• ChemBase编号: 451098
• 分子式: C23H33N3O
• 平均质量: 367.52762
• 单一同位素质量: 367.26236269
• SMILES: c1(CN2CCCC2)c(ccc(c1)CN(C(Cc1ncccc1C)C)C)OC
• Canonical SMILES: COc1ccc(cc1CN1CCCC1)CN(C(Cc1ncccc1C)C)C
• InChI: InChI=1S/C23H33N3O/c1-18-8-7-11-24-22(18)14-19(2)25(3)16-20-9-10-23(27-4)21(15-20)17-26-12-5-6-13-26/h7-11,15,19H,5-6,12-14,16-17H2,1-4H3
• InChIKey: CDMTXXWFZPTXHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3126318
• LogD (pH = 7.4): 0.96410686
• Log P: 3.8594472
• 摩尔折射率: 113.2405 cm^3
• 极化性: 44.002068 Å^3
• 极化表面积: 28.6 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: 4
• 质子供体: 0
• Log P: 3.29
• LOG S: -2.38
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 8