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

• ChemBase编号: 332333
• 分子式: C19H27N3O2S
• 平均质量: 361.50158
• 单一同位素质量: 361.18239812
• SMILES: C(=O)(c1cscc1)N1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1ccsc1)NC1CC1
• InChI: InChI=1S/C19H27N3O2S/c23-18(20-16-3-4-16)14-2-1-8-22(12-14)17-5-9-21(10-6-17)19(24)15-7-11-25-13-15/h7,11,13-14,16-17H,1-6,8-10,12H2,(H,20,23)
• InChIKey: VBQXZVSUTNQDHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.576687
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1679194
• LogD (pH = 7.4): -0.80852485
• Log P: 1.1898024
• 摩尔折射率: 99.6447 cm^3
• 极化性: 38.175224 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: 0.5
• LOG S: -4.23
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4