N-cyclopropyl-1-{1-[2-(methylsulfanyl)benzoyl]piperidin-4-yl}piperidine-4-carboxamide

• ChemBase编号: 444961
• 分子式: C22H31N3O2S
• 平均质量: 401.56544
• 单一同位素质量: 401.21369825
• SMILES: C(=O)(c1c(SC)cccc1)N1CCC(N2CCC(C(=O)NC3CC3)CC2)CC1
• Canonical SMILES: CSc1ccccc1C(=O)N1CCC(CC1)N1CCC(CC1)C(=O)NC1CC1
• InChI: InChI=1S/C22H31N3O2S/c1-28-20-5-3-2-4-19(20)22(27)25-14-10-18(11-15-25)24-12-8-16(9-13-24)21(26)23-17-6-7-17/h2-5,16-18H,6-15H2,1H3,(H,23,26)
• InChIKey: ZKNKTGDKWLHGOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{1-[2-(methylsulfanyl)benzoyl]piperidin-4-yl}piperidine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{1-[2-(methylsulfanyl)benzoyl]piperidin-4-yl}piperidine-4-carboxamide
• 别名: N-cyclopropyl-1'-[2-(methylthio)benzoyl]-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.890258
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4144845
• LogD (pH = 7.4): 0.064054504
• Log P: 1.8816701
• 摩尔折射率: 115.4518 cm^3
• 极化性: 44.379463 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: 0.38
• LOG S: -4.0
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4