3-(3,4-dimethoxybenzoyl)-1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidine

• ChemBase编号: 575840
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: n1c(cc([nH]1)CC(C)C)CN1CC(C(=O)c2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1ccc(cc1OC)C(=O)C1CCCN(C1)Cc1n[nH]c(c1)CC(C)C
• InChI: InChI=1S/C22H31N3O3/c1-15(2)10-18-12-19(24-23-18)14-25-9-5-6-17(13-25)22(26)16-7-8-20(27-3)21(11-16)28-4/h7-8,11-12,15,17H,5-6,9-10,13-14H2,1-4H3,(H,23,24)
• InChIKey: FZMVPHYBNCTNFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethoxybenzoyl)-1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidine
• IUPAC传统名: 3-(3,4-dimethoxybenzoyl)-1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidine
• 别名: (3,4-dimethoxyphenyl){1-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 14.35182
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1752422
• LogD (pH = 7.4): 3.338866
• Log P: 3.4218845
• 摩尔折射率: 111.5606 cm^3
• 极化性: 42.790833 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.86
• LOG S: -3.71
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5