N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-1-(furan-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 730019
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: n1c(sc2c1CCC2)CCNC(=O)C1CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCCc1sc2c(n1)CCC2
• InChI: InChI=1S/C19H25N3O2S/c23-19(20-9-8-18-21-16-6-1-7-17(16)25-18)14-4-2-10-22(12-14)13-15-5-3-11-24-15/h3,5,11,14H,1-2,4,6-10,12-13H2,(H,20,23)
• InChIKey: IAMJKXJRKWSTDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-1-(furan-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-1-(furan-2-ylmethyl)piperidine-3-carboxamide
• 别名: N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-1-(2-furylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.145058
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6177007
• LogD (pH = 7.4): 1.1169417
• Log P: 2.328127
• 摩尔折射率: 98.1813 cm^3
• 极化性: 37.79053 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: 2.55
• LOG S: -4.0
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6