N-cyclopropyl-1-{1-[2-(phenylsulfanyl)acetyl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase编号: 790549
• 分子式: C22H31N3O2S
• 平均质量: 401.56544
• 单一同位素质量: 401.21369825
• SMILES: C(=O)(C1CN(C2CCN(C(=O)CSc3ccccc3)CC2)CCC1)NC1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)CSc1ccccc1)NC1CC1
• InChI: InChI=1S/C22H31N3O2S/c26-21(16-28-20-6-2-1-3-7-20)24-13-10-19(11-14-24)25-12-4-5-17(15-25)22(27)23-18-8-9-18/h1-3,6-7,17-19H,4-5,8-16H2,(H,23,27)
• InChIKey: ZWIVTMDRGWFJRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{1-[2-(phenylsulfanyl)acetyl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{1-[2-(phenylsulfanyl)acetyl]piperidin-4-yl}piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-[(phenylthio)acetyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.636481
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8242818
• LogD (pH = 7.4): -0.49845365
• Log P: 1.5466441
• 摩尔折射率: 114.2738 cm^3
• 极化性: 44.59562 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.39
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6