[(2-chloropyridin-3-yl)methyl](methyl){[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}amine

• ChemBase编号: 853289
• 分子式: C19H25ClN4
• 平均质量: 344.8816
• 单一同位素质量: 344.1767745
• SMILES: C1(c2ncc(cc2)C)(CN(Cc2c(nccc2)Cl)C)CCNCC1
• Canonical SMILES: CN(CC1(CCNCC1)c1ccc(cn1)C)Cc1cccnc1Cl
• InChI: InChI=1S/C19H25ClN4/c1-15-5-6-17(23-12-15)19(7-10-21-11-8-19)14-24(2)13-16-4-3-9-22-18(16)20/h3-6,9,12,21H,7-8,10-11,13-14H2,1-2H3
• InChIKey: BQRRLUMISLQPNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-chloropyridin-3-yl)methyl](methyl){[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}amine
• IUPAC传统名: [(2-chloropyridin-3-yl)methyl](methyl){[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}amine
• 别名: 1-(2-chloropyridin-3-yl)-N-methyl-N-{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5865438
• LogD (pH = 7.4): -0.13999169
• Log P: 2.818955
• 摩尔折射率: 100.2897 cm^3
• 极化性: 38.798767 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: 2.07
• LOG S: -2.47
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5