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

• ChemBase编号: 454667
• 分子式: C23H37N5O3
• 平均质量: 431.57158
• 单一同位素质量: 431.28964007
• SMILES: C(=O)(C1CN(C(=O)CC1)CCCN1CCOCC1)N1CCC(CC1)CCn1nccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCOCC1)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C23H37N5O3/c29-22-4-3-21(19-27(22)10-2-9-25-15-17-31-18-16-25)23(30)26-12-5-20(6-13-26)7-14-28-11-1-8-24-28/h1,8,11,20-21H,2-7,9-10,12-19H2
• InChIKey: SCWYGSCJGSHQLY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3815093
• LogD (pH = 7.4): -0.08668221
• Log P: 0.03275895
• 摩尔折射率: 131.3365 cm^3
• 极化性: 46.35828 Å^3
• 极化表面积: 70.91 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: 6
• 质子供体: 0
• Log P: 0.9
• LOG S: -0.83
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 8