1-cyclopropyl-5-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]piperidin-2-one

• ChemBase编号: 339843
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: N1(CC(C(=O)N2CCC(N3Cc4c(CC3)cccc4)CC2)CCC1=O)C1CC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CC1)N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H31N3O2/c27-22-8-5-19(16-26(22)21-6-7-21)23(28)24-13-10-20(11-14-24)25-12-9-17-3-1-2-4-18(17)15-25/h1-4,19-21H,5-16H2
• InChIKey: LKOOESAKEPKUEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-5-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]piperidin-2-one
• IUPAC传统名: 1-cyclopropyl-5-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]piperidin-2-one
• 别名: 1-cyclopropyl-5-{[4-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]carbonyl}-2-piperidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8035052
• LogD (pH = 7.4): -0.18174972
• Log P: 1.3644292
• 摩尔折射率: 110.0416 cm^3
• 极化性: 42.58134 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.2
• LOG S: -1.74
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3