N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-1-cyclopentanecarbonylpiperidine-4-carboxamide

• ChemBase编号: 692467
• 分子式: C18H26ClN3O2S
• 平均质量: 383.93594
• 单一同位素质量: 383.14342577
• SMILES: s1c(c(nc1CCNC(=O)C1CCN(C(=O)C2CCCC2)CC1)C)Cl
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCCC1)NCCc1nc(c(s1)Cl)C
• InChI: InChI=1S/C18H26ClN3O2S/c1-12-16(19)25-15(21-12)6-9-20-17(23)13-7-10-22(11-8-13)18(24)14-4-2-3-5-14/h13-14H,2-11H2,1H3,(H,20,23)
• InChIKey: SZWDQZIVXXBODB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-1-cyclopentanecarbonylpiperidine-4-carboxamide
• IUPAC传统名: N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-1-cyclopentanecarbonylpiperidine-4-carboxamide
• 别名: N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-1-(cyclopentylcarbonyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.7316475
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1706696
• LogD (pH = 7.4): 2.170697
• Log P: 2.1706975
• 摩尔折射率: 98.3649 cm^3
• 极化性: 38.611774 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 2.69
• LOG S: -4.3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5