1-(cyclohexylmethyl)-5-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]piperidin-2-one

• ChemBase编号: 650318
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: N1(C(=O)CCC(C(=O)N2CCN(Cc3ncccc3)CC2)C1)CC1CCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CC1CCCCC1)N1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C23H34N4O2/c28-22-10-9-20(17-27(22)16-19-6-2-1-3-7-19)23(29)26-14-12-25(13-15-26)18-21-8-4-5-11-24-21/h4-5,8,11,19-20H,1-3,6-7,9-10,12-18H2
• InChIKey: CSKVNGWJWWXSJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-5-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]piperidin-2-one
• IUPAC传统名: 1-(cyclohexylmethyl)-5-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]piperidin-2-one
• 别名: 1-(cyclohexylmethyl)-5-{[4-(2-pyridinylmethyl)-1-piperazinyl]carbonyl}-2-piperidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2997534
• LogD (pH = 7.4): 1.6504271
• Log P: 1.6573724
• 摩尔折射率: 113.1857 cm^3
• 极化性: 44.33258 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: 2.95
• LOG S: -1.39
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5