methyl({[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl})(quinolin-2-ylmethyl)amine

• ChemBase编号: 732516
• 分子式: C23H28N4
• 平均质量: 360.49522
• 单一同位素质量: 360.23139692
• SMILES: C1(c2ncc(cc2)C)(CN(Cc2nc3c(cc2)cccc3)C)CCNCC1
• Canonical SMILES: CN(CC1(CCNCC1)c1ccc(cn1)C)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C23H28N4/c1-18-7-10-22(25-15-18)23(11-13-24-14-12-23)17-27(2)16-20-9-8-19-5-3-4-6-21(19)26-20/h3-10,15,24H,11-14,16-17H2,1-2H3
• InChIKey: VEMYSOREZBHIMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl})(quinolin-2-ylmethyl)amine
• IUPAC传统名: methyl({[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl})(quinolin-2-ylmethyl)amine
• 别名: N-methyl-1-[4-(5-methylpyridin-2-yl)piperidin-4-yl]-N-(quinolin-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3460867
• LogD (pH = 7.4): 0.16575691
• Log P: 3.4515321
• 摩尔折射率: 109.9796 cm^3
• 极化性: 44.48941 Å^3
• 极化表面积: 41.05 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: 4
• 质子供体: 1
• Log P: 2.65
• LOG S: -3.09
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5