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

• ChemBase编号: 549227
• 分子式: C21H31N3O2S
• 平均质量: 389.55474
• 单一同位素质量: 389.21369825
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCc3sc(cc3)C)CCC2)CC1)C1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)NCc1ccc(s1)C
• InChI: InChI=1S/C21H31N3O2S/c1-15-4-7-19(27-15)13-22-20(25)17-3-2-10-24(14-17)18-8-11-23(12-9-18)21(26)16-5-6-16/h4,7,16-18H,2-3,5-6,8-14H2,1H3,(H,22,25)
• InChIKey: DOCCGLSCQCTWIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.493335
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2275169
• LogD (pH = 7.4): 0.072485074
• Log P: 2.152633
• 摩尔折射率: 108.6152 cm^3
• 极化性: 41.9716 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: 0.97
• LOG S: -3.69
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5