3-[2-(4-cyclohexyl-1,4-diazepan-1-yl)-2-oxoethyl]-4-cyclopentylpiperazin-2-one

• ChemBase编号: 492561
• 分子式: C22H38N4O2
• 平均质量: 390.56272
• 单一同位素质量: 390.29947648
• SMILES: C1(CC(=O)N2CCN(C3CCCCC3)CCC2)N(C2CCCC2)CCNC1=O
• Canonical SMILES: O=C(N1CCCN(CC1)C1CCCCC1)CC1C(=O)NCCN1C1CCCC1
• InChI: InChI=1S/C22H38N4O2/c27-21(17-20-22(28)23-11-14-26(20)19-9-4-5-10-19)25-13-6-12-24(15-16-25)18-7-2-1-3-8-18/h18-20H,1-17H2,(H,23,28)
• InChIKey: QXHQYTORRFLHQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-cyclohexyl-1,4-diazepan-1-yl)-2-oxoethyl]-4-cyclopentylpiperazin-2-one
• IUPAC传统名: 3-[2-(4-cyclohexyl-1,4-diazepan-1-yl)-2-oxoethyl]-4-cyclopentylpiperazin-2-one
• 别名: 3-[2-(4-cyclohexyl-1,4-diazepan-1-yl)-2-oxoethyl]-4-cyclopentyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.249072
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.6986904
• LogD (pH = 7.4): -0.6350821
• Log P: 1.5417749
• 摩尔折射率: 111.3104 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.07
• LOG S: -1.06
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 4