1-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}-3-(1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 590794
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N1(C(=O)CCn2nccc2)CC(CCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CCC1CCCN(C1)C(=O)CCn1cccn1
• InChI: InChI=1S/C20H27N3O2/c1-25-19-7-2-5-17(15-19)8-9-18-6-3-12-22(16-18)20(24)10-14-23-13-4-11-21-23/h2,4-5,7,11,13,15,18H,3,6,8-10,12,14,16H2,1H3
• InChIKey: MLWJLLHEDBACIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}-3-(pyrazol-1-yl)propan-1-one
• 别名: 3-[2-(3-methoxyphenyl)ethyl]-1-[3-(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): 2.8369853
• LogD (pH = 7.4): 2.8371186
• Log P: 2.8371205
• 摩尔折射率: 109.7348 cm^3
• 极化性: 38.065437 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.15
• LOG S: -4.01
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6