1-[2-(morpholin-4-yl)ethyl]-5-[4-(pyridin-4-yl)piperidine-1-carbonyl]piperidin-2-one

• ChemBase编号: 599904
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: N1(C(=O)CCC(C(=O)N2CCC(CC2)c2ccncc2)C1)CCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCN1CCOCC1)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C22H32N4O3/c27-21-2-1-20(17-26(21)12-11-24-13-15-29-16-14-24)22(28)25-9-5-19(6-10-25)18-3-7-23-8-4-18/h3-4,7-8,19-20H,1-2,5-6,9-17H2
• InChIKey: SNVMAAQIKLQBGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(morpholin-4-yl)ethyl]-5-[4-(pyridin-4-yl)piperidine-1-carbonyl]piperidin-2-one
• IUPAC传统名: 1-[2-(morpholin-4-yl)ethyl]-5-[4-(pyridin-4-yl)piperidine-1-carbonyl]piperidin-2-one
• 别名: 1-[2-(4-morpholinyl)ethyl]-5-{[4-(4-pyridinyl)-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): -1.0336393
• LogD (pH = 7.4): -0.07500602
• Log P: -0.03864223
• 摩尔折射率: 111.1794 cm^3
• 极化性: 43.195248 Å^3
• 极化表面积: 65.98 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: 5
• 质子供体: 0
• Log P: 0.45
• LOG S: 0.01
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 5