3-(3-methylphenyl)-N-[3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 624482
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: C(=O)(N1CC(c2cc(ccc2)C)CCC1)Nc1cc(Cn2ncnc2)ccc1
• Canonical SMILES: Cc1cccc(c1)C1CCCN(C1)C(=O)Nc1cccc(c1)Cn1cncn1
• InChI: InChI=1S/C22H25N5O/c1-17-5-2-7-19(11-17)20-8-4-10-26(14-20)22(28)25-21-9-3-6-18(12-21)13-27-16-23-15-24-27/h2-3,5-7,9,11-12,15-16,20H,4,8,10,13-14H2,1H3,(H,25,28)
• InChIKey: NEYFOLYJFZGBAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methylphenyl)-N-[3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 3-(3-methylphenyl)-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]piperidine-1-carboxamide
• 别名: 3-(3-methylphenyl)-N-[3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.335703
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.652918
• LogD (pH = 7.4): 3.6531374
• Log P: 3.6531405
• 摩尔折射率: 123.831 cm^3
• 极化性: 41.615887 Å^3
• 极化表面积: 63.05 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: 3
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.35
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4