4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-N-phenylpiperidine-1-carboxamide

• ChemBase编号: 781090
• 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)CN1CCCC1)C
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)CN1CCCC1)Nc1ccccc1
• InChI: InChI=1S/C20H28N6O/c1-24-18(15-25-11-5-6-12-25)22-23-19(24)16-9-13-26(14-10-16)20(27)21-17-7-3-2-4-8-17/h2-4,7-8,16H,5-6,9-15H2,1H3,(H,21,27)
• InChIKey: PWGQSMCNKYKBHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.424592
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.24771875
• LogD (pH = 7.4): 1.1307755
• Log P: 1.2826447
• 摩尔折射率: 109.1064 cm^3
• 极化性: 40.275692 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.18
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4