N-[(5-chlorothiophen-2-yl)methyl]-1-(1-cyclopropanecarbonylpiperidin-4-yl)piperidine-3-carboxamide

• ChemBase编号: 577337
• 分子式: C20H28ClN3O2S
• 平均质量: 409.97322
• 单一同位素质量: 409.15907583
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCc3sc(cc3)Cl)CCC2)CC1)C1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)NCc1ccc(s1)Cl
• InChI: InChI=1S/C20H28ClN3O2S/c21-18-6-5-17(27-18)12-22-19(25)15-2-1-9-24(13-15)16-7-10-23(11-8-16)20(26)14-3-4-14/h5-6,14-16H,1-4,7-13H2,(H,22,25)
• InChIKey: UWOFXAOPZJVUGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chlorothiophen-2-yl)methyl]-1-(1-cyclopropanecarbonylpiperidin-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[(5-chlorothiophen-2-yl)methyl]-1-(1-cyclopropanecarbonylpiperidin-4-yl)piperidine-3-carboxamide
• 别名: N-[(5-chloro-2-thienyl)methyl]-1'-(cyclopropylcarbonyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.569642
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0984845
• LogD (pH = 7.4): 0.21536973
• Log P: 2.2768128
• 摩尔折射率: 107.5236 cm^3
• 极化性: 42.166714 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: 1.22
• LOG S: -3.88
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5