1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 832692
• 分子式: C20H29N3O2S
• 平均质量: 375.52816
• 单一同位素质量: 375.19804818
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCc3sccc3)CCC2)CC1)C1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)NCc1cccs1
• InChI: InChI=1S/C20H29N3O2S/c24-19(21-13-18-4-2-12-26-18)16-3-1-9-23(14-16)17-7-10-22(11-8-17)20(25)15-5-6-15/h2,4,12,15-17H,1,3,5-11,13-14H2,(H,21,24)
• InChIKey: YQLROKNJVHKMEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-(cyclopropylcarbonyl)-N-(2-thienylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.382419
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8701756
• LogD (pH = 7.4): -0.56096464
• Log P: 1.5067722
• 摩尔折射率: 103.5589 cm^3
• 极化性: 40.212784 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: 1.43
• LOG S: -3.16
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5