3-(1-{[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 397387
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: c1(c(n2nccc2)ccc(c1)C)CN1CCC(CCC(=O)N2CCCC2)CC1
• Canonical SMILES: Cc1ccc(c(c1)CN1CCC(CC1)CCC(=O)N1CCCC1)n1cccn1
• InChI: InChI=1S/C23H32N4O/c1-19-5-7-22(27-14-4-11-24-27)21(17-19)18-25-15-9-20(10-16-25)6-8-23(28)26-12-2-3-13-26/h4-5,7,11,14,17,20H,2-3,6,8-10,12-13,15-16,18H2,1H3
• InChIKey: RBNJNEVIDRDSJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-(1-{[5-methyl-2-(pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 1-[5-methyl-2-(1H-pyrazol-1-yl)benzyl]-4-[3-oxo-3-(1-pyrrolidinyl)propyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.08480643
• LogD (pH = 7.4): 1.2900156
• Log P: 3.2663703
• 摩尔折射率: 114.7182 cm^3
• 极化性: 44.40067 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 2.97
• LOG S: -3.91
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6