N-cyclopropyl-1-{1-[3-(methylsulfanyl)propyl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase编号: 610581
• 分子式: C18H33N3OS
• 平均质量: 339.53912
• 单一同位素质量: 339.23443369
• SMILES: C(=O)(C1CN(C2CCN(CC2)CCCSC)CCC1)NC1CC1
• Canonical SMILES: CSCCCN1CCC(CC1)N1CCCC(C1)C(=O)NC1CC1
• InChI: InChI=1S/C18H33N3OS/c1-23-13-3-9-20-11-7-17(8-12-20)21-10-2-4-15(14-21)18(22)19-16-5-6-16/h15-17H,2-14H2,1H3,(H,19,22)
• InChIKey: DOBSPISSVHXDIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.870697
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.190108
• LogD (pH = 7.4): -1.7492676
• Log P: 1.3365281
• 摩尔折射率: 99.4345 cm^3
• 极化性: 39.018883 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.56
• LOG S: -2.45
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6