2-{1-cyclopentyl-4-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 759824
• 分子式: C18H29N3O
• 平均质量: 303.44236
• 单一同位素质量: 303.23106256
• SMILES: N1(C(CN(Cc2nc(ccc2)C)CC1)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1cccc(n1)C
• InChI: InChI=1S/C18H29N3O/c1-15-5-4-6-16(19-15)13-20-10-11-21(17-7-2-3-8-17)18(14-20)9-12-22/h4-6,17-18,22H,2-3,7-14H2,1H3
• InChIKey: YFISHJUKQFKCEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-cyclopentyl-4-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-cyclopentyl-4-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-cyclopentyl-4-[(6-methyl-2-pyridinyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7310143
• LogD (pH = 7.4): -0.109119356
• Log P: 1.5412585
• 摩尔折射率: 89.8043 cm^3
• 极化性: 35.514946 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -1.39
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5