N-benzyl-N-methyl-3-{1-[2-(1H-1,2,4-triazol-1-yl)propanoyl]piperidin-4-yl}propanamide

• ChemBase编号: 695899
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: C(=O)(C(n1ncnc1)C)N1CCC(CCC(=O)N(Cc2ccccc2)C)CC1
• Canonical SMILES: O=C(N(Cc1ccccc1)C)CCC1CCN(CC1)C(=O)C(n1cncn1)C
• InChI: InChI=1S/C21H29N5O2/c1-17(26-16-22-15-23-26)21(28)25-12-10-18(11-13-25)8-9-20(27)24(2)14-19-6-4-3-5-7-19/h3-7,15-18H,8-14H2,1-2H3
• InChIKey: ZBGGEKBMEDMTMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.472715
• LogD (pH = 7.4): 1.4729043
• Log P: 1.4729067
• 摩尔折射率: 120.1158 cm^3
• 极化性: 41.480045 Å^3
• 极化表面积: 71.33 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: 0
• Log P: 1.29
• LOG S: -2.85
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 7