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

• ChemBase编号: 666066
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: c1(nnc(s1)C)c1cc(NC(=O)C2CCN(C(=O)C3CC3)CC2)ccc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CC1)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C19H22N4O2S/c1-12-21-22-18(26-12)15-3-2-4-16(11-15)20-17(24)13-7-9-23(10-8-13)19(25)14-5-6-14/h2-4,11,13-14H,5-10H2,1H3,(H,20,24)
• InChIKey: WRSMXMVJUCLDKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropanecarbonyl-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclopropanecarbonyl-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidine-4-carboxamide
• 别名: 1-(cyclopropylcarbonyl)-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): 1.627147
• LogD (pH = 7.4): 1.6271534
• Log P: 1.6271536
• 摩尔折射率: 113.1912 cm^3
• 极化性: 38.660103 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 0.13
• LOG S: -4.93
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4