1-(furan-2-ylmethyl)-N-{2-[2-(propan-2-yl)-1,3-thiazol-4-yl]ethyl}piperidine-4-carboxamide

• ChemBase编号: 709026
• 分子式: C19H27N3O2S
• 平均质量: 361.50158
• 单一同位素质量: 361.18239812
• SMILES: n1c(scc1CCNC(=O)C1CCN(Cc2occc2)CC1)C(C)C
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccco1)NCCc1csc(n1)C(C)C
• InChI: InChI=1S/C19H27N3O2S/c1-14(2)19-21-16(13-25-19)5-8-20-18(23)15-6-9-22(10-7-15)12-17-4-3-11-24-17/h3-4,11,13-15H,5-10,12H2,1-2H3,(H,20,23)
• InChIKey: XFGWIUNUOLNKOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-{2-[2-(propan-2-yl)-1,3-thiazol-4-yl]ethyl}piperidine-4-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-[2-(2-isopropyl-1,3-thiazol-4-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-(2-furylmethyl)-N-[2-(2-isopropyl-1,3-thiazol-4-yl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.180082
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.19949539
• LogD (pH = 7.4): 1.5725322
• Log P: 2.5330708
• 摩尔折射率: 99.7327 cm^3
• 极化性: 38.59214 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.6
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7