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

• ChemBase编号: 596075
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(nc(nn1C)C)CN1CCC(CCC(=O)Nc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)NC(=O)CCC1CCN(CC1)Cc1nc(nn1C)C
• InChI: InChI=1S/C20H29N5O2/c1-15-21-19(24(2)23-15)14-25-11-9-16(10-12-25)7-8-20(26)22-17-5-4-6-18(13-17)27-3/h4-6,13,16H,7-12,14H2,1-3H3,(H,22,26)
• InChIKey: HQOQKMHPLBUTCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.785154
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5882565
• LogD (pH = 7.4): 2.0521781
• Log P: 2.2473443
• 摩尔折射率: 118.9281 cm^3
• 极化性: 40.45992 Å^3
• 极化表面积: 72.28 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: 5
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.51
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7