N-cyclopropyl-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 840926
• 分子式: C19H27N3O2S
• 平均质量: 361.50158
• 单一同位素质量: 361.18239812
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1)c1sccc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1cccs1)NC1CC1
• InChI: InChI=1S/C19H27N3O2S/c23-18(20-15-5-6-15)14-3-1-9-22(13-14)16-7-10-21(11-8-16)19(24)17-4-2-12-25-17/h2,4,12,14-16H,1,3,5-11,13H2,(H,20,23)
• InChIKey: IAKLPEHAFYGEAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-(2-thienylcarbonyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.53663
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0260339
• LogD (pH = 7.4): -0.6447442
• Log P: 1.3222418
• 摩尔折射率: 99.4288 cm^3
• 极化性: 38.18068 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: -3.36
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4