1-(cyclohexylmethyl)-5-[4-(6-methylpyridin-2-yl)piperazine-1-carbonyl]piperidin-2-one

• ChemBase编号: 433971
• 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(c3nc(ccc3)C)CC2)C1)CC1CCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CC1CCCCC1)N1CCN(CC1)c1cccc(n1)C
• InChI: InChI=1S/C23H34N4O2/c1-18-6-5-9-21(24-18)25-12-14-26(15-13-25)23(29)20-10-11-22(28)27(17-20)16-19-7-3-2-4-8-19/h5-6,9,19-20H,2-4,7-8,10-17H2,1H3
• InChIKey: BLHQMHIZXQUABI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-5-[4-(6-methylpyridin-2-yl)piperazine-1-carbonyl]piperidin-2-one
• IUPAC传统名: 1-(cyclohexylmethyl)-5-[4-(6-methylpyridin-2-yl)piperazine-1-carbonyl]piperidin-2-one
• 别名: 1-(cyclohexylmethyl)-5-{[4-(6-methyl-2-pyridinyl)-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): 0.9578803
• LogD (pH = 7.4): 2.2629106
• Log P: 2.4683752
• 摩尔折射率: 114.4988 cm^3
• 极化性: 43.874508 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.4
• LOG S: -3.93
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4