1-(3-phenylpropyl)-5-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}piperidin-2-one

• ChemBase编号: 457036
• 分子式: C25H34N4O2
• 平均质量: 422.56306
• 单一同位素质量: 422.26817635
• SMILES: C(=O)(C1CN(C(=O)CC1)CCCc1ccccc1)N1CCC(CC1)CCn1nccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCc1ccccc1)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C25H34N4O2/c30-24-10-9-23(20-28(24)15-4-8-21-6-2-1-3-7-21)25(31)27-17-11-22(12-18-27)13-19-29-16-5-14-26-29/h1-3,5-7,14,16,22-23H,4,8-13,15,17-20H2
• InChIKey: CSMJXVRHUPNMJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-phenylpropyl)-5-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}piperidin-2-one
• IUPAC传统名: 1-(3-phenylpropyl)-5-{4-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}piperidin-2-one
• 别名: 1-(3-phenylpropyl)-5-({4-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}carbonyl)-2-piperidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6302211
• LogD (pH = 7.4): 2.6303563
• Log P: 2.6303582
• 摩尔折射率: 133.3461 cm^3
• 极化性: 47.07431 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.86
• LOG S: -4.35
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 8