dimethyl({4-[5-(pyrrolidin-1-ylmethyl)pyridin-2-yl]phenyl}methyl)amine

• ChemBase编号: 828269
• 分子式: C19H25N3
• 平均质量: 295.4219
• 单一同位素质量: 295.20484782
• SMILES: n1c(c2ccc(CN(C)C)cc2)ccc(CN2CCCC2)c1
• Canonical SMILES: CN(Cc1ccc(cc1)c1ccc(cn1)CN1CCCC1)C
• InChI: InChI=1S/C19H25N3/c1-21(2)14-16-5-8-18(9-6-16)19-10-7-17(13-20-19)15-22-11-3-4-12-22/h5-10,13H,3-4,11-12,14-15H2,1-2H3
• InChIKey: IEPJCMAAIDGTAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({4-[5-(pyrrolidin-1-ylmethyl)pyridin-2-yl]phenyl}methyl)amine
• IUPAC传统名: dimethyl({4-[5-(pyrrolidin-1-ylmethyl)pyridin-2-yl]phenyl}methyl)amine
• 别名: N,N-dimethyl-1-{4-[5-(pyrrolidin-1-ylmethyl)pyridin-2-yl]phenyl}methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.2181332
• LogD (pH = 7.4): 0.03459134
• Log P: 3.07724
• 摩尔折射率: 93.2917 cm^3
• 极化性: 37.5663 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.36
• LOG S: -2.36
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5