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

• ChemBase编号: 568132
• 分子式: C22H33N3O2S
• 平均质量: 403.58132
• 单一同位素质量: 403.22934831
• SMILES: C(=O)(C1CN(C2CCN(C(=O)C3CC3)CC2)CCC1)N(Cc1c(ccs1)C)C
• Canonical SMILES: O=C(N(Cc1sccc1C)C)C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C22H33N3O2S/c1-16-9-13-28-20(16)15-23(2)21(26)18-4-3-10-25(14-18)19-7-11-24(12-8-19)22(27)17-5-6-17/h9,13,17-19H,3-8,10-12,14-15H2,1-2H3
• InChIKey: BVAQZWMCOYRWRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]piperidine-3-carboxamide
• 别名: 1'-(cyclopropylcarbonyl)-N-methyl-N-[(3-methyl-2-thienyl)methyl]-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): -1.1450561
• LogD (pH = 7.4): 0.12824762
• Log P: 2.2438695
• 摩尔折射率: 113.4968 cm^3
• 极化性: 43.80653 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: 1.1
• LOG S: -2.5
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5