6-{[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl}naphthalen-2-ol

• ChemBase编号: 707719
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: N1(C2CCN(CC2)C)CCN(Cc2cc3c(cc(cc3)O)cc2)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCN(CC1)Cc1ccc2c(c1)ccc(c2)O
• InChI: InChI=1S/C21H29N3O/c1-22-8-6-20(7-9-22)24-12-10-23(11-13-24)16-17-2-3-19-15-21(25)5-4-18(19)14-17/h2-5,14-15,20,25H,6-13,16H2,1H3
• InChIKey: UONUBLATKWRYPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl}naphthalen-2-ol
• IUPAC传统名: 6-{[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl}naphthalen-2-ol
• 别名: 6-{[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl}-2-naphthol

理论计算性质

JChem

• Acid pKa: 9.900024
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.294924
• LogD (pH = 7.4): -0.06924884
• Log P: 1.9851387
• 摩尔折射率: 104.533 cm^3
• 极化性: 41.899345 Å^3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.01
• LOG S: -1.8
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 3