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

• ChemBase编号: 416904
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C(=O)CCC(C(=O)N2CCC(CC2)c2ccncc2)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CCC1=O)C(=O)N1CCC(CC1)c1ccncc1)C
• InChI: InChI=1S/C20H30N4O2/c1-22(2)13-14-24-15-18(3-4-19(24)25)20(26)23-11-7-17(8-12-23)16-5-9-21-10-6-16/h5-6,9-10,17-18H,3-4,7-8,11-15H2,1-2H3
• InChIKey: VZBCSCREULKFIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-5-[4-(pyridin-4-yl)piperidine-1-carbonyl]piperidin-2-one
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-5-[4-(pyridin-4-yl)piperidine-1-carbonyl]piperidin-2-one
• 别名: 1-[2-(dimethylamino)ethyl]-5-{[4-(4-pyridinyl)-1-piperidinyl]carbonyl}-2-piperidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.7899594
• LogD (pH = 7.4): -0.92121947
• Log P: 0.17985822
• 摩尔折射率: 102.1049 cm^3
• 极化性: 39.538147 Å^3
• 极化表面积: 56.75 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: 0.74
• LOG S: -0.37
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4