1-cyclopentyl-4-({3-[2-hydroxy-3-(morpholin-4-yl)propoxy]phenyl}methyl)piperazin-2-one

• ChemBase编号: 711269
• 分子式: C23H35N3O4
• 平均质量: 417.5417
• 单一同位素质量: 417.26275662
• SMILES: N1(C(=O)CN(Cc2cc(OCC(CN3CCOCC3)O)ccc2)CC1)C1CCCC1
• Canonical SMILES: OC(CN1CCOCC1)COc1cccc(c1)CN1CCN(C(=O)C1)C1CCCC1
• InChI: InChI=1S/C23H35N3O4/c27-21(16-24-10-12-29-13-11-24)18-30-22-7-3-4-19(14-22)15-25-8-9-26(23(28)17-25)20-5-1-2-6-20/h3-4,7,14,20-21,27H,1-2,5-6,8-13,15-18H2
• InChIKey: IMUTUWXGGKBDDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-({3-[2-hydroxy-3-(morpholin-4-yl)propoxy]phenyl}methyl)piperazin-2-one
• IUPAC传统名: 1-cyclopentyl-4-({3-[2-hydroxy-3-(morpholin-4-yl)propoxy]phenyl}methyl)piperazin-2-one
• 别名: 1-cyclopentyl-4-{3-[2-hydroxy-3-(4-morpholinyl)propoxy]benzyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.078801
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.52501136
• LogD (pH = 7.4): 1.1451403
• Log P: 1.2283502
• 摩尔折射率: 116.2644 cm^3
• 极化性: 45.699814 Å^3
• 极化表面积: 65.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.64
• LOG S: -1.21
• 极化表面积: 65.48 Å^2
• 可自由旋转的化学键: 8