1-(3-cyclopentylpropanoyl)-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 500360
• 分子式: C23H30N4O2S
• 平均质量: 426.5749
• 单一同位素质量: 426.20894722
• SMILES: c1(nnc(s1)C)c1cc(NC(=O)C2CCN(C(=O)CCC3CCCC3)CC2)ccc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)CCC1CCCC1)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C23H30N4O2S/c1-16-25-26-23(30-16)19-7-4-8-20(15-19)24-22(29)18-11-13-27(14-12-18)21(28)10-9-17-5-2-3-6-17/h4,7-8,15,17-18H,2-3,5-6,9-14H2,1H3,(H,24,29)
• InChIKey: WRHXUBZAIVSAAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-cyclopentylpropanoyl)-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(3-cyclopentylpropanoyl)-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidine-4-carboxamide
• 别名: 1-(3-cyclopentylpropanoyl)-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.732824
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.149454
• LogD (pH = 7.4): 3.1494608
• Log P: 3.149461
• 摩尔折射率: 131.5693 cm^3
• 极化性: 46.01187 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -6.43
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6