1-{4-[(4-cyclopentylpiperazin-1-yl)methyl]phenoxy}-3-(dimethylamino)propan-2-ol

• ChemBase编号: 587538
• 分子式: C21H35N3O2
• 平均质量: 361.5215
• 单一同位素质量: 361.27292738
• SMILES: N1(CCN(Cc2ccc(OCC(CN(C)C)O)cc2)CC1)C1CCCC1
• Canonical SMILES: OC(CN(C)C)COc1ccc(cc1)CN1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C21H35N3O2/c1-22(2)16-20(25)17-26-21-9-7-18(8-10-21)15-23-11-13-24(14-12-23)19-5-3-4-6-19/h7-10,19-20,25H,3-6,11-17H2,1-2H3
• InChIKey: BOJQFURLUISVPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-cyclopentylpiperazin-1-yl)methyl]phenoxy}-3-(dimethylamino)propan-2-ol
• IUPAC传统名: 1-{4-[(4-cyclopentylpiperazin-1-yl)methyl]phenoxy}-3-(dimethylamino)propan-2-ol
• 别名: 1-{4-[(4-cyclopentyl-1-piperazinyl)methyl]phenoxy}-3-(dimethylamino)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.080274
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.9411738
• LogD (pH = 7.4): -0.710653
• Log P: 2.3471024
• 摩尔折射率: 107.5088 cm^3
• 极化性: 42.377964 Å^3
• 极化表面积: 39.18 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: 5
• 质子供体: 1
• Log P: 2.91
• LOG S: -0.97
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 7