2-methyl-N-{[4-(piperidine-1-carbonyl)phenyl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 417848
• 分子式: C24H29N3O2
• 平均质量: 391.50596
• 单一同位素质量: 391.22597718
• SMILES: N1(C(C(=O)NCc2ccc(C(=O)N3CCCCC3)cc2)Cc2c(C1)cccc2)C
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)NCc1ccc(cc1)C(=O)N1CCCCC1
• InChI: InChI=1S/C24H29N3O2/c1-26-17-21-8-4-3-7-20(21)15-22(26)23(28)25-16-18-9-11-19(12-10-18)24(29)27-13-5-2-6-14-27/h3-4,7-12,22H,2,5-6,13-17H2,1H3,(H,25,28)
• InChIKey: ROGIQFKMJXPLSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{[4-(piperidine-1-carbonyl)phenyl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: 2-methyl-N-{[4-(piperidine-1-carbonyl)phenyl]methyl}-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: 2-methyl-N-[4-(1-piperidinylcarbonyl)benzyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.180923
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4410393
• LogD (pH = 7.4): 2.7932954
• Log P: 2.9340358
• 摩尔折射率: 116.0855 cm^3
• 极化性: 44.28244 Å^3
• 极化表面积: 52.65 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: 1.68
• LOG S: -3.49
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4