N,N-dimethyl-3-[5-(pyrrolidin-1-ylmethyl)pyridin-2-yl]aniline

• ChemBase编号: 695819
• 分子式: C18H23N3
• 平均质量: 281.39532
• 单一同位素质量: 281.18919775
• SMILES: n1c(c2cc(N(C)C)ccc2)ccc(CN2CCCC2)c1
• Canonical SMILES: CN(c1cccc(c1)c1ccc(cn1)CN1CCCC1)C
• InChI: InChI=1S/C18H23N3/c1-20(2)17-7-5-6-16(12-17)18-9-8-15(13-19-18)14-21-10-3-4-11-21/h5-9,12-13H,3-4,10-11,14H2,1-2H3
• InChIKey: DPQGDTGOBHVYLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-[5-(pyrrolidin-1-ylmethyl)pyridin-2-yl]aniline
• IUPAC传统名: N,N-dimethyl-3-[5-(pyrrolidin-1-ylmethyl)pyridin-2-yl]aniline
• 别名: N,N-dimethyl-3-[5-(pyrrolidin-1-ylmethyl)pyridin-2-yl]aniline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.07043872
• LogD (pH = 7.4): 1.5835059
• Log P: 3.2438872
• 摩尔折射率: 89.1776 cm^3
• 极化性: 35.31162 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.71
• LOG S: -2.56
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4