2-[1-(1-methylpiperidin-4-yl)-4-(naphthalen-1-ylmethyl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 535750
• 分子式: C23H33N3O
• 平均质量: 367.52762
• 单一同位素质量: 367.26236269
• SMILES: N1(C(CN(Cc2c3c(ccc2)cccc3)CC1)CCO)C1CCN(CC1)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C)Cc1cccc2c1cccc2
• InChI: InChI=1S/C23H33N3O/c1-24-12-9-21(10-13-24)26-15-14-25(18-22(26)11-16-27)17-20-7-4-6-19-5-2-3-8-23(19)20/h2-8,21-22,27H,9-18H2,1H3
• InChIKey: KSFXELLXEUJLHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(1-methylpiperidin-4-yl)-4-(naphthalen-1-ylmethyl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(1-methylpiperidin-4-yl)-4-(naphthalen-1-ylmethyl)piperazin-2-yl]ethanol
• 别名: 2-[1-(1-methyl-4-piperidinyl)-4-(1-naphthylmethyl)-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): -3.9109197
• LogD (pH = 7.4): -0.7433567
• Log P: 2.2076697
• 摩尔折射率: 113.38 cm^3
• 极化性: 45.611324 Å^3
• 极化表面积: 29.95 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: 3.23
• LOG S: -1.14
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5