4-[1-(2-phenylethyl)pyrrolidin-3-yl]-1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidine

• ChemBase编号: 515086
• 分子式: C24H34N4O
• 平均质量: 394.55296
• 单一同位素质量: 394.27326173
• SMILES: c1(cc(n[nH]1)C(C)C)C(=O)N1CCC(C2CN(CC2)CCc2ccccc2)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C(C)C)N1CCC(CC1)C1CCN(C1)CCc1ccccc1
• InChI: InChI=1S/C24H34N4O/c1-18(2)22-16-23(26-25-22)24(29)28-14-10-20(11-15-28)21-9-13-27(17-21)12-8-19-6-4-3-5-7-19/h3-7,16,18,20-21H,8-15,17H2,1-2H3,(H,25,26)
• InChIKey: HHSCEXAZNFDFNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-phenylethyl)pyrrolidin-3-yl]-1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidine
• IUPAC传统名: 1-(5-isopropyl-2H-pyrazole-3-carbonyl)-4-[1-(2-phenylethyl)pyrrolidin-3-yl]piperidine
• 别名: 1-[(3-isopropyl-1H-pyrazol-5-yl)carbonyl]-4-[1-(2-phenylethyl)-3-pyrrolidinyl]piperidine

理论计算性质

JChem

• Acid pKa: 9.603897
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.15337719
• LogD (pH = 7.4): 0.89566225
• Log P: 2.7724514
• 摩尔折射率: 119.3423 cm^3
• 极化性: 45.269646 Å^3
• 极化表面积: 52.23 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: 2.55
• LOG S: -4.25
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6