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

• ChemBase编号: 478692
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: n1(c(nnc1C1CCN(C(=O)c2c(cc(cc2)OC)C)CC1)CN1CCCC1)C
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)N1CCC(CC1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C22H31N5O2/c1-16-14-18(29-3)6-7-19(16)22(28)27-12-8-17(9-13-27)21-24-23-20(25(21)2)15-26-10-4-5-11-26/h6-7,14,17H,4-5,8-13,15H2,1-3H3
• InChIKey: KQKVMCUWVOIVKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxy-2-methylbenzoyl)-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(4-methoxy-2-methylbenzoyl)-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(4-methoxy-2-methylbenzoyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.05450659
• LogD (pH = 7.4): 1.4330014
• Log P: 1.5848703
• 摩尔折射率: 116.1495 cm^3
• 极化性: 43.219208 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.82
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5