N-(3,4-dimethylphenyl)-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidin-3-amine

• ChemBase编号: 690586
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: C(=O)(N1CC(Nc2cc(c(cc2)C)C)CCC1)c1c(c2nc[nH]n2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1nc[nH]n1)N1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C22H25N5O/c1-15-9-10-17(12-16(15)2)25-18-6-5-11-27(13-18)22(28)20-8-4-3-7-19(20)21-23-14-24-26-21/h3-4,7-10,12,14,18,25H,5-6,11,13H2,1-2H3,(H,23,24,26)
• InChIKey: VOJCPRMFQLGVPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dimethylphenyl)-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidin-3-amine
• IUPAC传统名: N-(3,4-dimethylphenyl)-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidin-3-amine
• 别名: N-(3,4-dimethylphenyl)-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 8.8237295
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.8484457
• LogD (pH = 7.4): 3.9806123
• Log P: 3.99863
• 摩尔折射率: 124.7788 cm^3
• 极化性: 42.110115 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 1.98
• LOG S: -3.63
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4