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

• ChemBase编号: 849087
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: N1(c2c(CNC(=O)C3N(C)CCCC3)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: CN1CCCCC1C(=O)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H28N4O/c1-25-13-5-4-10-20(25)22(27)24-15-18-9-6-12-23-21(18)26-14-11-17-7-2-3-8-19(17)16-26/h2-3,6-9,12,20H,4-5,10-11,13-16H2,1H3,(H,24,27)
• InChIKey: NHMYPCXDRSSKRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.319976
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.52846557
• LogD (pH = 7.4): 2.671424
• Log P: 3.1208723
• 摩尔折射率: 109.7989 cm^3
• 极化性: 41.619354 Å^3
• 极化表面积: 48.47 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: 3.7
• LOG S: -3.42
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4