N-cyclopropyl-1-[1-(3-methylbutanoyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 493517
• 分子式: C19H33N3O2
• 平均质量: 335.48422
• 单一同位素质量: 335.25727731
• SMILES: C(=O)(C1CN(C2CCN(C(=O)CC(C)C)CC2)CCC1)NC1CC1
• Canonical SMILES: CC(CC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NC1CC1)C
• InChI: InChI=1S/C19H33N3O2/c1-14(2)12-18(23)21-10-7-17(8-11-21)22-9-3-4-15(13-22)19(24)20-16-5-6-16/h14-17H,3-13H2,1-2H3,(H,20,24)
• InChIKey: QYYAXNKOTJHMTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[1-(3-methylbutanoyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-(3-methylbutanoyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-(3-methylbutanoyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.636749
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3836167
• LogD (pH = 7.4): -1.0577884
• Log P: 0.98730963
• 摩尔折射率: 95.6449 cm^3
• 极化性: 37.481728 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.49
• LOG S: -2.73
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4