1-(3,5-dimethylbenzoyl)-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 405410
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: n1(c(nnc1C1CCN(C(=O)c2cc(cc(c2)C)C)CC1)CN1CCCC1)C
• Canonical SMILES: O=C(c1cc(C)cc(c1)C)N1CCC(CC1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C22H31N5O/c1-16-12-17(2)14-19(13-16)22(28)27-10-6-18(7-11-27)21-24-23-20(25(21)3)15-26-8-4-5-9-26/h12-14,18H,4-11,15H2,1-3H3
• InChIKey: YJUBXAGKUOLSTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethylbenzoyl)-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(3,5-dimethylbenzoyl)-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(3,5-dimethylbenzoyl)-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7255992
• LogD (pH = 7.4): 2.104094
• Log P: 2.255963
• 摩尔折射率: 114.7275 cm^3
• 极化性: 42.459778 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 1.96
• LOG S: -3.65
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4