methyl(pyridin-3-ylmethyl){[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}amine

• ChemBase编号: 641194
• 分子式: C19H25N3
• 平均质量: 295.4219
• 单一同位素质量: 295.20484782
• SMILES: N1(Cc2c(CN(Cc3cnccc3)C)cccc2)CCCC1
• Canonical SMILES: CN(Cc1ccccc1CN1CCCC1)Cc1cccnc1
• InChI: InChI=1S/C19H25N3/c1-21(14-17-7-6-10-20-13-17)15-18-8-2-3-9-19(18)16-22-11-4-5-12-22/h2-3,6-10,13H,4-5,11-12,14-16H2,1H3
• InChIKey: TYJKANNNBKILEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.6053085
• LogD (pH = 7.4): 0.46882987
• Log P: 2.7686374
• 摩尔折射率: 93.1401 cm^3
• 极化性: 36.13652 Å^3
• 极化表面积: 19.37 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: 3
• 质子供体: 0
• Log P: 2.67
• LOG S: -1.32
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 6