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

• ChemBase编号: 581848
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: c1(nnc(s1)C)c1cc(NC(=O)C2CCN(CC=C(C)C)CC2)ccc1
• Canonical SMILES: CC(=CCN1CCC(CC1)C(=O)Nc1cccc(c1)c1nnc(s1)C)C
• InChI: InChI=1S/C20H26N4OS/c1-14(2)7-10-24-11-8-16(9-12-24)19(25)21-18-6-4-5-17(13-18)20-23-22-15(3)26-20/h4-7,13,16H,8-12H2,1-3H3,(H,21,25)
• InChIKey: UEELNHGSQLBJCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.732851
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.14691521
• LogD (pH = 7.4): 1.503396
• Log P: 2.9817092
• 摩尔折射率: 120.639 cm^3
• 极化性: 41.286457 Å^3
• 极化表面积: 58.12 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: 2.88
• LOG S: -5.26
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5