2-[1-(3-methylbutyl)-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 569188
• 分子式: C22H38N4O
• 平均质量: 374.56332
• 单一同位素质量: 374.30456186
• SMILES: N1(CC(N(CC1)CCC(C)C)CCO)C1CCN(CC1)Cc1ncccc1
• Canonical SMILES: OCCC1CN(CCN1CCC(C)C)C1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C22H38N4O/c1-19(2)6-13-25-14-15-26(18-22(25)9-16-27)21-7-11-24(12-8-21)17-20-5-3-4-10-23-20/h3-5,10,19,21-22,27H,6-9,11-18H2,1-2H3
• InChIKey: RTQRABKJOMGXRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-methylbutyl)-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(3-methylbutyl)-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperazin-2-yl]ethanol
• 别名: 2-{1-(3-methylbutyl)-4-[1-(2-pyridinylmethyl)-4-piperidinyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.9217615
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6942432
• LogD (pH = 7.4): -0.5711428
• Log P: 1.6929107
• 摩尔折射率: 112.6729 cm^3
• 极化性: 44.496056 Å^3
• 极化表面积: 42.84 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: 1.12
• LOG S: -1.22
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 7