N-methyl-1-oxo-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 521782
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: N1C(=O)c2c(CC1C(=O)N(CC1(N3CCCCC3)CCCCC1)C)cccc2
• Canonical SMILES: O=C(C1NC(=O)c2c(C1)cccc2)N(CC1(CCCCC1)N1CCCCC1)C
• InChI: InChI=1S/C23H33N3O2/c1-25(17-23(12-6-2-7-13-23)26-14-8-3-9-15-26)22(28)20-16-18-10-4-5-11-19(18)21(27)24-20/h4-5,10-11,20H,2-3,6-9,12-17H2,1H3,(H,24,27)
• InChIKey: WXLSMJBVRLUPHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-oxo-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: N-methyl-1-oxo-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-3,4-dihydro-2H-isoquinoline-3-carboxamide
• 别名: N-methyl-1-oxo-N-{[1-(1-piperidinyl)cyclohexyl]methyl}-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.7927
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4066139
• LogD (pH = 7.4): 0.7653064
• Log P: 3.0098498
• 摩尔折射率: 111.8531 cm^3
• 极化性: 43.170673 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: 2.66
• LOG S: -4.27
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4