4-{4-cyclopropyl-5-[(dimethylamino)methyl]-4H-1,2,4-triazol-3-yl}-N-phenylpiperidine-1-carboxamide

• ChemBase编号: 369365
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: n1(c(nnc1C1CCN(C(=O)Nc2ccccc2)CC1)CN(C)C)C1CC1
• Canonical SMILES: CN(Cc1nnc(n1C1CC1)C1CCN(CC1)C(=O)Nc1ccccc1)C
• InChI: InChI=1S/C20H28N6O/c1-24(2)14-18-22-23-19(26(18)17-8-9-17)15-10-12-25(13-11-15)20(27)21-16-6-4-3-5-7-16/h3-7,15,17H,8-14H2,1-2H3,(H,21,27)
• InChIKey: UBAVAJIUFSXPKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-cyclopropyl-5-[(dimethylamino)methyl]-4H-1,2,4-triazol-3-yl}-N-phenylpiperidine-1-carboxamide
• IUPAC传统名: 4-{4-cyclopropyl-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl}-N-phenylpiperidine-1-carboxamide
• 别名: 4-{4-cyclopropyl-5-[(dimethylamino)methyl]-4H-1,2,4-triazol-3-yl}-N-phenylpiperidine-1-carboxamide

理论计算性质

JChem

• 极化性: 40.27526 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.424592
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3128196
• LogD (pH = 7.4): 1.2922062
• Log P: 1.3424119
• 摩尔折射率: 108.7766 cm^3

Provided by Chembridge

• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.56