1-(cyclohexylmethyl)-5-[4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]piperidin-2-one

• ChemBase编号: 606822
• 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(ncc3)C)CCC2)C1)CC1CCCCC1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)C(=O)C1CCC(=O)N(C1)CC1CCCCC1
• InChI: InChI=1S/C24H36N4O2/c1-19-16-22(10-11-25-19)26-12-5-13-27(15-14-26)24(30)21-8-9-23(29)28(18-21)17-20-6-3-2-4-7-20/h10-11,16,20-21H,2-9,12-15,17-18H2,1H3
• InChIKey: RQNXXVZNCCVPER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-5-[4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]piperidin-2-one
• IUPAC传统名: 1-(cyclohexylmethyl)-5-[4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]piperidin-2-one
• 别名: 1-(cyclohexylmethyl)-5-{[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]carbonyl}-2-piperidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.48594016
• LogD (pH = 7.4): 0.6808881
• Log P: 1.9338775
• 摩尔折射率: 119.0507 cm^3
• 极化性: 45.71039 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: 2.96
• LOG S: -3.96
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4