N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-1-(furan-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 530407
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: n1(c(nnc1)CNC(=O)C1CCN(Cc2occc2)CC1)C1CCCCC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccco1)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C20H29N5O2/c26-20(16-8-10-24(11-9-16)14-18-7-4-12-27-18)21-13-19-23-22-15-25(19)17-5-2-1-3-6-17/h4,7,12,15-17H,1-3,5-6,8-11,13-14H2,(H,21,26)
• InChIKey: INFAZAUDDXZWFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-1-(furan-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-(furan-2-ylmethyl)piperidine-4-carboxamide
• 别名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-1-(2-furylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.160946
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5250946
• LogD (pH = 7.4): 0.2458722
• Log P: 1.2063978
• 摩尔折射率: 105.1139 cm^3
• 极化性: 39.7109 Å^3
• 极化表面积: 76.19 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: 5
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.2
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6