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

• ChemBase编号: 561302
• 分子式: C24H36N4O2
• 平均质量: 412.56824
• 单一同位素质量: 412.28382641
• SMILES: N1(C(=O)CCC(C(=O)N2CCN(c3cc(nc(c3)C)C)CC2)C1)CC1CCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CC1CCCCC1)N1CCN(CC1)c1cc(C)nc(c1)C
• InChI: InChI=1S/C24H36N4O2/c1-18-14-22(15-19(2)25-18)26-10-12-27(13-11-26)24(30)21-8-9-23(29)28(17-21)16-20-6-4-3-5-7-20/h14-15,20-21H,3-13,16-17H2,1-2H3
• InChIKey: LDZGSKBSDLHKQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-5-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]piperidin-2-one
• IUPAC传统名: 1-(cyclohexylmethyl)-5-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]piperidin-2-one
• 别名: 1-(cyclohexylmethyl)-5-{[4-(2,6-dimethyl-4-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): 0.093883894
• LogD (pH = 7.4): 0.3932141
• Log P: 2.005288
• 摩尔折射率: 118.7768 cm^3
• 极化性: 45.63431 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: 2.9
• LOG S: -4.15
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4