N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 326463
• 分子式: C19H27N3O2S
• 平均质量: 361.50158
• 单一同位素质量: 361.18239812
• SMILES: n1c(c(sc1CCCNC(=O)C1CN(Cc2occc2)CCC1)C)C
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCCCc1sc(c(n1)C)C
• InChI: InChI=1S/C19H27N3O2S/c1-14-15(2)25-18(21-14)8-3-9-20-19(23)16-6-4-10-22(12-16)13-17-7-5-11-24-17/h5,7,11,16H,3-4,6,8-10,12-13H2,1-2H3,(H,20,23)
• InChIKey: WHLIYICUDZLIAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide
• 别名: N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-1-(2-furylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.274274
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.56629074
• LogD (pH = 7.4): 1.1687872
• Log P: 2.379978
• 摩尔折射率: 100.1886 cm^3
• 极化性: 38.51204 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: 2.57
• LOG S: -4.03
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7