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

• ChemBase编号: 691544
• 分子式: C17H22ClN3O2S
• 平均质量: 367.89348
• 单一同位素质量: 367.11212564
• SMILES: s1c(c(nc1CCNC(=O)C1CN(Cc2occc2)CCC1)C)Cl
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCCc1nc(c(s1)Cl)C
• InChI: InChI=1S/C17H22ClN3O2S/c1-12-16(18)24-15(20-12)6-7-19-17(22)13-4-2-8-21(10-13)11-14-5-3-9-23-14/h3,5,9,13H,2,4,6-8,10-11H2,1H3,(H,19,22)
• InChIKey: ZLEQFIYYBWCGKF-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-(furan-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide
• 别名: N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-1-(2-furylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.315857
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7295618
• LogD (pH = 7.4): 1.0043212
• Log P: 2.2154968
• 摩尔折射率: 94.342 cm^3
• 极化性: 36.894817 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.49
• LOG S: -4.01
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6