N-cyclopropyl-1-[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 594072
• 分子式: C20H29N3O2S
• 平均质量: 375.52816
• 单一同位素质量: 375.19804818
• SMILES: c1(C(=O)N2CCC(N3CC(C(=O)NC4CC4)CCC3)CC2)sc(cc1)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1ccc(s1)C)NC1CC1
• InChI: InChI=1S/C20H29N3O2S/c1-14-4-7-18(26-14)20(25)22-11-8-17(9-12-22)23-10-2-3-15(13-23)19(24)21-16-5-6-16/h4,7,15-17H,2-3,5-6,8-13H2,1H3,(H,21,24)
• InChIKey: HUJQIBYIWSIHKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-[(5-methyl-2-thienyl)carbonyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.553592
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3842373
• LogD (pH = 7.4): -0.012169545
• Log P: 1.9681027
• 摩尔折射率: 104.4851 cm^3
• 极化性: 39.93855 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.18
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4