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

• ChemBase编号: 651028
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: n1[nH]c(cc1CN1CC(C(=O)c2cc(c(cc2)OC)OC)CCC1)C(C)C
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)Cc1n[nH]c(c1)C(C)C
• InChI: InChI=1S/C21H29N3O3/c1-14(2)18-11-17(22-23-18)13-24-9-5-6-16(12-24)21(25)15-7-8-19(26-3)20(10-15)27-4/h7-8,10-11,14,16H,5-6,9,12-13H2,1-4H3,(H,22,23)
• InChIKey: YJGOKAPJWUPADQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 2.9811618
• Log P: 3.0552697
• 摩尔折射率: 106.8826 cm^3
• 极化性: 40.9495 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.182828
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8590426

Provided by Chembridge

• Log P: 3.33
• LOG S: -3.67
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1