N,N-dimethyl-1-(quinolin-2-ylmethyl)azepan-4-amine

• ChemBase编号: 864648
• 分子式: C18H25N3
• 平均质量: 283.4112
• 单一同位素质量: 283.20484782
• SMILES: n1c2c(ccc1CN1CCC(N(C)C)CCC1)cccc2
• Canonical SMILES: CN(C1CCCN(CC1)Cc1ccc2c(n1)cccc2)C
• InChI: InChI=1S/C18H25N3/c1-20(2)17-7-5-12-21(13-11-17)14-16-10-9-15-6-3-4-8-18(15)19-16/h3-4,6,8-10,17H,5,7,11-14H2,1-2H3
• InChIKey: XSSBCYUVUJSWMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-1-(quinolin-2-ylmethyl)azepan-4-amine
• IUPAC传统名: N,N-dimethyl-1-(quinolin-2-ylmethyl)azepan-4-amine
• 别名: N,N-dimethyl-1-(quinolin-2-ylmethyl)azepan-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.1587062
• LogD (pH = 7.4): -0.14441833
• Log P: 2.697938
• 摩尔折射率: 88.0955 cm^3
• 极化性: 35.960262 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.22
• LOG S: -2.15
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 3