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

• ChemBase编号: 760534
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: C(=O)(N1Cc2c(CC1)cccc2)Nc1ccc(C(=O)N2CCCCC2)cc1
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)Nc1ccc(cc1)C(=O)N1CCCCC1
• InChI: InChI=1S/C22H25N3O2/c26-21(24-13-4-1-5-14-24)18-8-10-20(11-9-18)23-22(27)25-15-12-17-6-2-3-7-19(17)16-25/h2-3,6-11H,1,4-5,12-16H2,(H,23,27)
• InChIKey: KHQUDRCGDZCSHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(piperidine-1-carbonyl)phenyl]-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC传统名: N-[4-(piperidine-1-carbonyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
• 别名: N-[4-(piperidin-1-ylcarbonyl)phenyl]-3,4-dihydroisoquinoline-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 12.80091
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2374828
• LogD (pH = 7.4): 3.2374814
• Log P: 3.237483
• 摩尔折射率: 108.3271 cm^3
• 极化性: 40.194443 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.94
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2