4-(cyclohexylmethyl)-3-{2-oxo-2-[4-(pyrrolidin-1-yl)piperidin-1-yl]ethyl}piperazin-2-one

• ChemBase编号: 425149
• 分子式: C22H38N4O2
• 平均质量: 390.56272
• 单一同位素质量: 390.29947648
• SMILES: C(C1N(CC2CCCCC2)CCNC1=O)C(=O)N1CCC(N2CCCC2)CC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCC(CC1)N1CCCC1)CC1CCCCC1
• InChI: InChI=1S/C22H38N4O2/c27-21(25-13-8-19(9-14-25)24-11-4-5-12-24)16-20-22(28)23-10-15-26(20)17-18-6-2-1-3-7-18/h18-20H,1-17H2,(H,23,28)
• InChIKey: KVDRHLOHXIVFIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclohexylmethyl)-3-{2-oxo-2-[4-(pyrrolidin-1-yl)piperidin-1-yl]ethyl}piperazin-2-one
• IUPAC传统名: 4-(cyclohexylmethyl)-3-{2-oxo-2-[4-(pyrrolidin-1-yl)piperidin-1-yl]ethyl}piperazin-2-one
• 别名: 4-(cyclohexylmethyl)-3-{2-oxo-2-[4-(1-pyrrolidinyl)-1-piperidinyl]ethyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.288692
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.5782
• LogD (pH = 7.4): -1.7730645
• Log P: 1.02761
• 摩尔折射率: 111.7046 cm^3
• 极化性: 43.804264 Å^3
• 极化表面积: 55.89 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: 1
• Log P: 2.49
• LOG S: -1.16
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5