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

• ChemBase编号: 578519
• 分子式: C16H26N4OS
• 平均质量: 322.46884
• 单一同位素质量: 322.18273247
• SMILES: n1nc(sc1CCNC(=O)C1CN(C2CCCC2)CCC1)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCCC1)NCCc1nnc(s1)C
• InChI: InChI=1S/C16H26N4OS/c1-12-18-19-15(22-12)8-9-17-16(21)13-5-4-10-20(11-13)14-6-2-3-7-14/h13-14H,2-11H2,1H3,(H,17,21)
• InChIKey: YMGWCAKQTVQGKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.277141
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3498983
• LogD (pH = 7.4): -1.5784608
• Log P: 1.123386
• 摩尔折射率: 89.759 cm^3
• 极化性: 34.237423 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: 1.21
• LOG S: -2.58
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5