4-{5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]benzoyl}piperazin-2-one

• ChemBase编号: 551098
• 分子式: C21H28ClN3O3
• 平均质量: 405.91832
• 单一同位素质量: 405.18191945
• SMILES: c1(C(=O)N2CC(=O)NCC2)c(OC2CCN(CC2)C2CCCC2)ccc(c1)Cl
• Canonical SMILES: O=C1NCCN(C1)C(=O)c1cc(Cl)ccc1OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C21H28ClN3O3/c22-15-5-6-19(18(13-15)21(27)25-12-9-23-20(26)14-25)28-17-7-10-24(11-8-17)16-3-1-2-4-16/h5-6,13,16-17H,1-4,7-12,14H2,(H,23,26)
• InChIKey: KJUSPKOPALGGKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]benzoyl}piperazin-2-one
• IUPAC传统名: 4-{5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]benzoyl}piperazin-2-one
• 别名: 4-{5-chloro-2-[(1-cyclopentyl-4-piperidinyl)oxy]benzoyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.924621
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.543839
• LogD (pH = 7.4): -0.20544063
• Log P: 1.8223115
• 摩尔折射率: 108.8966 cm^3
• 极化性: 42.064377 Å^3
• 极化表面积: 61.88 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: 2.81
• LOG S: -2.53
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4