1-[4-(benzyloxy)piperidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 630540
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(c([nH]nc1C)C)CCC(=O)N1CCC(CC1)OCc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)OCc1ccccc1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C20H27N3O2/c1-15-19(16(2)22-21-15)8-9-20(24)23-12-10-18(11-13-23)25-14-17-6-4-3-5-7-17/h3-7,18H,8-14H2,1-2H3,(H,21,22)
• InChIKey: VPNNPMSAAKFRNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(benzyloxy)piperidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[4-(benzyloxy)piperidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one
• 别名: 4-(benzyloxy)-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidine

理论计算性质

JChem

• Acid pKa: 15.194396
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0133202
• LogD (pH = 7.4): 2.0167036
• Log P: 2.016747
• 摩尔折射率: 100.0989 cm^3
• 极化性: 37.99338 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.2
• LOG S: -4.42
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6