methyl(piperidin-4-ylmethyl)(quinolin-6-ylmethyl)amine

• ChemBase编号: 729665
• 分子式: C17H23N3
• 平均质量: 269.38462
• 单一同位素质量: 269.18919775
• SMILES: n1c2c(cc(CN(CC3CCNCC3)C)cc2)ccc1
• Canonical SMILES: CN(Cc1ccc2c(c1)cccn2)CC1CCNCC1
• InChI: InChI=1S/C17H23N3/c1-20(12-14-6-9-18-10-7-14)13-15-4-5-17-16(11-15)3-2-8-19-17/h2-5,8,11,14,18H,6-7,9-10,12-13H2,1H3
• InChIKey: FOOBIJSQWOTYBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(piperidin-4-ylmethyl)(quinolin-6-ylmethyl)amine
• IUPAC传统名: methyl(piperidin-4-ylmethyl)(quinolin-6-ylmethyl)amine
• 别名: N-methyl-1-piperidin-4-yl-N-(quinolin-6-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.5046163
• LogD (pH = 7.4): -2.9620888
• Log P: 2.1766562
• 摩尔折射率: 83.4964 cm^3
• 极化性: 34.11207 Å^3
• 极化表面积: 28.16 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: 3
• 质子供体: 1
• Log P: 2.32
• LOG S: -2.14
• 极化表面积: 28.16 Å^2
• 可自由旋转的化学键: 4