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

• ChemBase编号: 595925
• 分子式: C20H35N3O2
• 平均质量: 349.5108
• 单一同位素质量: 349.27292738
• SMILES: N1(C(=O)CCC(C(=O)N2CCN(CC2)C(C)C)C1)CC1CCCCC1
• Canonical SMILES: O=C1CCC(CN1CC1CCCCC1)C(=O)N1CCN(CC1)C(C)C
• InChI: InChI=1S/C20H35N3O2/c1-16(2)21-10-12-22(13-11-21)20(25)18-8-9-19(24)23(15-18)14-17-6-4-3-5-7-17/h16-18H,3-15H2,1-2H3
• InChIKey: PVGOXRNOEQEFBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-5-[4-(propan-2-yl)piperazine-1-carbonyl]piperidin-2-one
• IUPAC传统名: 1-(cyclohexylmethyl)-5-(4-isopropylpiperazine-1-carbonyl)piperidin-2-one
• 别名: 1-(cyclohexylmethyl)-5-[(4-isopropyl-1-piperazinyl)carbonyl]-2-piperidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.12500536
• LogD (pH = 7.4): 1.5021328
• Log P: 1.8424828
• 摩尔折射率: 100.4196 cm^3
• 极化性: 39.32225 Å^3
• 极化表面积: 43.86 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: 3.31
• LOG S: -1.0
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3