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

• ChemBase编号: 366612
• 分子式: C22H30ClN3O
• 平均质量: 387.9461
• 单一同位素质量: 387.20774028
• SMILES: c1(c(n(nc1C)C(C)C)C)CN1CC(C(=O)c2c(cc(cc2)Cl)C)CCC1
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)C1CCCN(C1)Cc1c(C)nn(c1C)C(C)C
• InChI: InChI=1S/C22H30ClN3O/c1-14(2)26-17(5)21(16(4)24-26)13-25-10-6-7-18(12-25)22(27)20-9-8-19(23)11-15(20)3/h8-9,11,14,18H,6-7,10,12-13H2,1-5H3
• InChIKey: NBGOVIVPRQQPBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.556875
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1627421
• LogD (pH = 7.4): 3.9155598
• Log P: 4.54754
• 摩尔折射率: 124.3037 cm^3
• 极化性: 43.065548 Å^3
• 极化表面积: 38.13 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: 4
• 质子供体: 0
• Log P: 4.81
• LOG S: -5.26
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4