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

• ChemBase编号: 359282
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(cn(nc1)CCC(=O)OC)CN1CCC(CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: COC(=O)CCn1ncc(c1)CN1CCC(CC1)(C(=O)C)c1ccccc1
• InChI: InChI=1S/C21H27N3O3/c1-17(25)21(19-6-4-3-5-7-19)9-12-23(13-10-21)15-18-14-22-24(16-18)11-8-20(26)27-2/h3-7,14,16H,8-13,15H2,1-2H3
• InChIKey: ATEADIFMCZWKIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.592125
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.022083655
• LogD (pH = 7.4): 1.7521476
• Log P: 2.295947
• 摩尔折射率: 115.5862 cm^3
• 极化性: 40.45856 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: 1.43
• LOG S: -2.11
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 8