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

• ChemBase编号: 708945
• 分子式: C21H31N3O2S
• 平均质量: 389.55474
• 单一同位素质量: 389.21369825
• SMILES: C(=O)(C1CN(C2CCN(C(=O)C3CC3)CC2)CCC1)N(Cc1sccc1)C
• Canonical SMILES: O=C(N(Cc1cccs1)C)C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C21H31N3O2S/c1-22(15-19-5-3-13-27-19)20(25)17-4-2-10-24(14-17)18-8-11-23(12-9-18)21(26)16-6-7-16/h3,5,13,16-18H,2,4,6-12,14-15H2,1H3
• InChIKey: SIUXSDCUTMCZIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6554272
• LogD (pH = 7.4): -0.37258968
• Log P: 1.7304482
• 摩尔折射率: 108.4556 cm^3
• 极化性: 42.05075 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 1.72
• LOG S: -3.51
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5