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

• ChemBase编号: 585288
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: n1(nc(cc1C)C)CCC(=O)N1CCC(CC1)OCc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)OCc1ccccc1)CCn1nc(cc1C)C
• InChI: InChI=1S/C20H27N3O2/c1-16-14-17(2)23(21-16)13-10-20(24)22-11-8-19(9-12-22)25-15-18-6-4-3-5-7-18/h3-7,14,19H,8-13,15H2,1-2H3
• InChIKey: VANCMAXULMBPDJ-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-1-yl)propan-1-one
• IUPAC传统名: 1-[4-(benzyloxy)piperidin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one
• 别名: 4-(benzyloxy)-1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7700713
• LogD (pH = 7.4): 1.7730639
• Log P: 1.7731022
• 摩尔折射率: 110.1903 cm^3
• 极化性: 37.994617 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 3.14
• LOG S: -4.37
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6