N-({1-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-3-yl}methyl)-3,5-dimethoxybenzamide

• ChemBase编号: 429999
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: c1(nc(nn1C)C)CN1CC(CNC(=O)c2cc(cc(c2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)NCC1CCCN(C1)Cc1nc(nn1C)C
• InChI: InChI=1S/C20H29N5O3/c1-14-22-19(24(2)23-14)13-25-7-5-6-15(12-25)11-21-20(26)16-8-17(27-3)10-18(9-16)28-4/h8-10,15H,5-7,11-13H2,1-4H3,(H,21,26)
• InChIKey: YFKKXMAUXKHXHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-3-yl}methyl)-3,5-dimethoxybenzamide
• IUPAC传统名: N-({1-[(dimethyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl}methyl)-3,5-dimethoxybenzamide
• 别名: N-({1-[(1,3-dimethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-3-yl}methyl)-3,5-dimethoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.219594
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.06451819
• LogD (pH = 7.4): 1.1187663
• Log P: 1.2062393
• 摩尔折射率: 119.7713 cm^3
• 极化性: 40.949574 Å^3
• 极化表面积: 81.51 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: 6
• 质子供体: 1
• Log P: 0.41
• LOG S: -2.38
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 7