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

• ChemBase编号: 477996
• 分子式: C23H28N4O2S
• 平均质量: 424.55902
• 单一同位素质量: 424.19329716
• SMILES: N1(C(=O)CC2=CCCCC2)C(C(=O)Nc2cc(c3nnc(s3)C)ccc2)CCCC1
• Canonical SMILES: O=C(C1CCCCN1C(=O)CC1=CCCCC1)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C23H28N4O2S/c1-16-25-26-23(30-16)18-10-7-11-19(15-18)24-22(29)20-12-5-6-13-27(20)21(28)14-17-8-3-2-4-9-17/h7-8,10-11,15,20H,2-6,9,12-14H2,1H3,(H,24,29)
• InChIKey: AQXFBQZGIILCSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.0806675
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2110698
• LogD (pH = 7.4): 3.2110758
• Log P: 3.2110767
• 摩尔折射率: 132.0093 cm^3
• 极化性: 45.768616 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 3.77
• LOG S: -6.86
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5