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

• ChemBase编号: 621231
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: N1(C(=O)CCc2c[nH]nc2)CCC(C2CN(CC2)CCc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)C1CCN(C1)CCc1ccccc1)CCc1c[nH]nc1
• InChI: InChI=1S/C23H32N4O/c28-23(7-6-20-16-24-25-17-20)27-14-10-21(11-15-27)22-9-13-26(18-22)12-8-19-4-2-1-3-5-19/h1-5,16-17,21-22H,6-15,18H2,(H,24,25)
• InChIKey: KFAMZYFNNXYPAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(2-phenylethyl)pyrrolidin-3-yl]piperidin-1-yl}-3-(1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-{4-[1-(2-phenylethyl)pyrrolidin-3-yl]piperidin-1-yl}-3-(1H-pyrazol-4-yl)propan-1-one
• 别名: 4-[1-(2-phenylethyl)-3-pyrrolidinyl]-1-[3-(1H-pyrazol-4-yl)propanoyl]piperidine

理论计算性质

JChem

• Acid pKa: 14.310051
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7175523
• LogD (pH = 7.4): 0.016612092
• Log P: 2.7587523
• 摩尔折射率: 114.3243 cm^3
• 极化性: 43.718765 Å^3
• 极化表面积: 52.23 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: 1.89
• LOG S: -4.26
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 7