methyl 3-{4-[(3-benzoylpiperidin-1-yl)methyl]-1H-pyrazol-1-yl}propanoate

• ChemBase编号: 348509
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(cn(nc1)CCC(=O)OC)CN1CC(C(=O)c2ccccc2)CCC1
• Canonical SMILES: COC(=O)CCn1ncc(c1)CN1CCCC(C1)C(=O)c1ccccc1
• InChI: InChI=1S/C20H25N3O3/c1-26-19(24)9-11-23-14-16(12-21-23)13-22-10-5-8-18(15-22)20(25)17-6-3-2-4-7-17/h2-4,6-7,12,14,18H,5,8-11,13,15H2,1H3
• InChIKey: RDYPSDVXAWDYOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{4-[(3-benzoylpiperidin-1-yl)methyl]-1H-pyrazol-1-yl}propanoate
• IUPAC传统名: methyl 3-{4-[(3-benzoylpiperidin-1-yl)methyl]pyrazol-1-yl}propanoate
• 别名: methyl 3-{4-[(3-benzoyl-1-piperidinyl)methyl]-1H-pyrazol-1-yl}propanoate

理论计算性质

JChem

• Acid pKa: 16.494654
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.069310606
• LogD (pH = 7.4): 1.7543436
• Log P: 2.1866498
• 摩尔折射率: 111.1022 cm^3
• 极化性: 38.60018 Å^3
• 极化表面积: 64.43 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: 0
• Log P: 1.95
• LOG S: -2.45
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 8