4-methyl-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}piperidine-4-carboxamide

• ChemBase编号: 452066
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: N1(c2c(CNC(=O)C3(CCNCC3)C)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(C1(C)CCNCC1)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H28N4O/c1-22(9-12-23-13-10-22)21(27)25-15-18-7-4-11-24-20(18)26-14-8-17-5-2-3-6-19(17)16-26/h2-7,11,23H,8-10,12-16H2,1H3,(H,25,27)
• InChIKey: QKAPTYQOWGYRKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}piperidine-4-carboxamide
• IUPAC传统名: N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}-4-methylpiperidine-4-carboxamide
• 别名: N-{[2-(3,4-dihydroisoquinolin-2(1H)-yl)pyridin-3-yl]methyl}-4-methylpiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.521854
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0604829
• LogD (pH = 7.4): 0.18457733
• Log P: 2.8266437
• 摩尔折射率: 109.4152 cm^3
• 极化性: 41.619354 Å^3
• 极化表面积: 57.26 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: 2
• Log P: 2.08
• LOG S: -3.63
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 4