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

• ChemBase编号: 734963
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: c1(nn(c(c1)C)C)C(=O)N1CCC(C2CN(CC2)CCc2ccccc2)CC1
• Canonical SMILES: O=C(c1cc(n(n1)C)C)N1CCC(CC1)C1CCN(C1)CCc1ccccc1
• InChI: InChI=1S/C23H32N4O/c1-18-16-22(24-25(18)2)23(28)27-14-10-20(11-15-27)21-9-13-26(17-21)12-8-19-6-4-3-5-7-19/h3-7,16,20-21H,8-15,17H2,1-2H3
• InChIKey: COMPWFNEVAKDEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.4330598
• LogD (pH = 7.4): 0.30096748
• Log P: 3.043106
• 摩尔折射率: 125.6656 cm^3
• 极化性: 43.34912 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.64
• LOG S: -5.12
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5