3-(4-methoxy-3,5-dimethylbenzoyl)-1-(1H-pyrazol-3-ylmethyl)piperidine

• ChemBase编号: 649346
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(C(=O)C2CN(Cc3n[nH]cc3)CCC2)cc(c(c(c1)C)OC)C
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)Cc1n[nH]cc1
• InChI: InChI=1S/C19H25N3O2/c1-13-9-16(10-14(2)19(13)24-3)18(23)15-5-4-8-22(11-15)12-17-6-7-20-21-17/h6-7,9-10,15H,4-5,8,11-12H2,1-3H3,(H,20,21)
• InChIKey: IAMXJXOLLLGXPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxy-3,5-dimethylbenzoyl)-1-(1H-pyrazol-3-ylmethyl)piperidine
• IUPAC传统名: 3-(4-methoxy-3,5-dimethylbenzoyl)-1-(1H-pyrazol-3-ylmethyl)piperidine
• 别名: (4-methoxy-3,5-dimethylphenyl)[1-(1H-pyrazol-3-ylmethyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 14.1897135
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7639589
• LogD (pH = 7.4): 3.039539
• Log P: 3.1527271
• 摩尔折射率: 96.3565 cm^3
• 极化性: 36.515255 Å^3
• 极化表面积: 58.22 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: 1
• Log P: 3.45
• LOG S: -3.17
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4