3-(2,4-dimethoxybenzoyl)-1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidine

• ChemBase编号: 772398
• 分子式: C25H29N3O4
• 平均质量: 435.51546
• 单一同位素质量: 435.21580642
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CN1CC(C(=O)c2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CN1CCCC(C1)C(=O)c1ccc(cc1OC)OC
• InChI: InChI=1S/C25H29N3O4/c1-30-20-8-6-17(7-9-20)24-19(14-26-27-24)16-28-12-4-5-18(15-28)25(29)22-11-10-21(31-2)13-23(22)32-3/h6-11,13-14,18H,4-5,12,15-16H2,1-3H3,(H,26,27)
• InChIKey: QUSADPXRZUPWIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,4-dimethoxybenzoyl)-1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidine
• IUPAC传统名: 3-(2,4-dimethoxybenzoyl)-1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidine
• 别名: (2,4-dimethoxyphenyl)(1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3-piperidinyl)methanone

理论计算性质

JChem

• 极化性: 48.97041 Å^3
• 极化表面积: 76.68 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.518634
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3751193
• LogD (pH = 7.4): 3.1280506
• Log P: 3.7621455
• 摩尔折射率: 124.4869 cm^3

Provided by Chembridge

• 极化表面积: 76.68 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 4.31
• LOG S: -3.3