2-(4-{[4-(cyclopentyloxy)phenyl]methyl}piperazin-1-yl)-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 418768
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: C(=O)(N1CCCC1)CN1CCN(Cc2ccc(OC3CCCC3)cc2)CC1
• Canonical SMILES: O=C(N1CCCC1)CN1CCN(CC1)Cc1ccc(cc1)OC1CCCC1
• InChI: InChI=1S/C22H33N3O2/c26-22(25-11-3-4-12-25)18-24-15-13-23(14-16-24)17-19-7-9-21(10-8-19)27-20-5-1-2-6-20/h7-10,20H,1-6,11-18H2
• InChIKey: PTGHXMWUYZWVQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-(cyclopentyloxy)phenyl]methyl}piperazin-1-yl)-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(4-{[4-(cyclopentyloxy)phenyl]methyl}piperazin-1-yl)-1-(pyrrolidin-1-yl)ethanone
• 别名: 1-[4-(cyclopentyloxy)benzyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.58855313
• LogD (pH = 7.4): 2.1822715
• Log P: 2.482983
• 摩尔折射率: 108.7684 cm^3
• 极化性: 42.544212 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.76
• LOG S: -4.27
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6