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

• ChemBase编号: 710779
• 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)cc(sc1)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1csc(c1)C)NC1CC1
• InChI: InChI=1S/C20H29N3O2S/c1-14-11-16(13-26-14)20(25)22-9-6-18(7-10-22)23-8-2-3-15(12-23)19(24)21-17-4-5-17/h11,13,15,17-18H,2-10,12H2,1H3,(H,21,24)
• InChIKey: JHQZNRMNXKPLPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.580388
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5229049
• LogD (pH = 7.4): -0.16555336
• Log P: 1.8356632
• 摩尔折射率: 104.701 cm^3
• 极化性: 39.93313 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: 1.25
• LOG S: -3.0
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4