1-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}-3-(1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 424302
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N1(C(=O)CCc2c[nH]nc2)CC(CCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CCC1CCCN(C1)C(=O)CCc1c[nH]nc1
• InChI: InChI=1S/C20H27N3O2/c1-25-19-6-2-4-16(12-19)7-8-17-5-3-11-23(15-17)20(24)10-9-18-13-21-22-14-18/h2,4,6,12-14,17H,3,5,7-11,15H2,1H3,(H,21,22)
• InChIKey: LEJQLWYUZPXCQK-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-4-yl)propan-1-one
• IUPAC传统名: 1-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}-3-(1H-pyrazol-4-yl)propan-1-one
• 别名: 3-[2-(3-methoxyphenyl)ethyl]-1-[3-(1H-pyrazol-4-yl)propanoyl]piperidine

理论计算性质

JChem

• Acid pKa: 14.310016
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0806224
• LogD (pH = 7.4): 3.0807633
• Log P: 3.0807652
• 摩尔折射率: 99.6434 cm^3
• 极化性: 38.064133 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 2.33
• LOG S: -4.26
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6