1-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide

• ChemBase编号: 793114
• 分子式: C19H26ClN3O2S
• 平均质量: 395.94664
• 单一同位素质量: 395.14342577
• SMILES: c1(C(=O)N2CCC(N3CC(C(=O)NC4CC4)CCC3)CC2)sc(cc1)Cl
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1ccc(s1)Cl)NC1CC1
• InChI: InChI=1S/C19H26ClN3O2S/c20-17-6-5-16(26-17)19(25)22-10-7-15(8-11-22)23-9-1-2-13(12-23)18(24)21-14-3-4-14/h5-6,13-15H,1-4,7-12H2,(H,21,24)
• InChIKey: UXHPIRULTVQQDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.52982
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2543346
• LogD (pH = 7.4): 0.13063622
• Log P: 2.0922825
• 摩尔折射率: 103.3935 cm^3
• 极化性: 40.14587 Å^3
• 极化表面积: 52.65 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 1.39
• LOG S: -4.17
• 极化表面积: 52.65 Å^2