3-[4-(piperidine-1-carbonyl)piperidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinolin-1-one

• ChemBase编号: 537094
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1C(=O)c2c(CC1C(=O)N1CCC(C(=O)N3CCCCC3)CC1)cccc2
• Canonical SMILES: O=C(C1NC(=O)c2c(C1)cccc2)N1CCC(CC1)C(=O)N1CCCCC1
• InChI: InChI=1S/C21H27N3O3/c25-19-17-7-3-2-6-16(17)14-18(22-19)21(27)24-12-8-15(9-13-24)20(26)23-10-4-1-5-11-23/h2-3,6-7,15,18H,1,4-5,8-14H2,(H,22,25)
• InChIKey: XFADEVQRVWLTSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(piperidine-1-carbonyl)piperidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinolin-1-one
• IUPAC传统名: 3-[4-(piperidine-1-carbonyl)piperidine-1-carbonyl]-3,4-dihydro-2H-isoquinolin-1-one
• 别名: 3-{[4-(1-piperidinylcarbonyl)-1-piperidinyl]carbonyl}-3,4-dihydro-1(2H)-isoquinolinone

理论计算性质

JChem

• Acid pKa: 14.7926855
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9816853
• LogD (pH = 7.4): 0.98168606
• Log P: 0.9816861
• 摩尔折射率: 102.9277 cm^3
• 极化性: 39.18779 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.77
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2