1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-(3,4-dimethoxybenzoyl)piperidine

• ChemBase编号: 621376
• 分子式: C20H26ClN3O3
• 平均质量: 391.89174
• 单一同位素质量: 391.16626939
• SMILES: c1(c(n(nc1C)C)Cl)CN1CC(C(=O)c2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)Cc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C20H26ClN3O3/c1-13-16(20(21)23(2)22-13)12-24-9-5-6-15(11-24)19(25)14-7-8-17(26-3)18(10-14)27-4/h7-8,10,15H,5-6,9,11-12H2,1-4H3
• InChIKey: VJQNZHBAYDQDEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-(3,4-dimethoxybenzoyl)piperidine
• IUPAC传统名: 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(3,4-dimethoxybenzoyl)piperidine
• 别名: {1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}(3,4-dimethoxyphenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.540384
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9793267
• LogD (pH = 7.4): 2.3233986
• Log P: 2.4608428
• 摩尔折射率: 117.8729 cm^3
• 极化性: 40.952843 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.29
• LOG S: -3.28
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4