1-[(3-methoxyphenyl)methyl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 513388
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: N1(C(=O)CCC(C(=O)NCc2nc([nH]n2)C)C1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(CCC1=O)C(=O)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C18H23N5O3/c1-12-20-16(22-21-12)9-19-18(25)14-6-7-17(24)23(11-14)10-13-4-3-5-15(8-13)26-2/h3-5,8,14H,6-7,9-11H2,1-2H3,(H,19,25)(H,20,21,22)
• InChIKey: HPHXKLLRJFFHGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methoxyphenyl)methyl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[(3-methoxyphenyl)methyl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-(3-methoxybenzyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.045192
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5439043
• LogD (pH = 7.4): 0.5349125
• Log P: 0.5443616
• 摩尔折射率: 97.0617 cm^3
• 极化性: 36.590332 Å^3
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.37
• LOG S: -2.8
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 6