(butan-2-yl)(pyridin-4-ylmethyl)(quinolin-4-ylmethyl)amine

• ChemBase编号: 776322
• 分子式: C20H23N3
• 平均质量: 305.41672
• 单一同位素质量: 305.18919775
• SMILES: N(Cc1c2c(ncc1)cccc2)(Cc1ccncc1)C(CC)C
• Canonical SMILES: CCC(N(Cc1ccnc2c1cccc2)Cc1ccncc1)C
• InChI: InChI=1S/C20H23N3/c1-3-16(2)23(14-17-8-11-21-12-9-17)15-18-10-13-22-20-7-5-4-6-19(18)20/h4-13,16H,3,14-15H2,1-2H3
• InChIKey: QQNZGOFOUMPMAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (butan-2-yl)(pyridin-4-ylmethyl)(quinolin-4-ylmethyl)amine
• IUPAC传统名: (pyridin-4-ylmethyl)(quinolin-4-ylmethyl)sec-butylamine
• 别名: N-(pyridin-4-ylmethyl)-N-(quinolin-4-ylmethyl)butan-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5463983
• LogD (pH = 7.4): 1.9781544
• Log P: 3.8750033
• 摩尔折射率: 94.6691 cm^3
• 极化性: 38.340096 Å^3
• 极化表面积: 29.02 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: 3.5
• LOG S: -2.11
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 6