5-(hydroxymethyl)-2-methyl-4-{[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]methyl}pyridin-3-ol

• ChemBase编号: 845278
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(c(c(ncc1CO)C)O)CN1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: OCc1cnc(c(c1CN1CCN(CC1)C1CCc2c(C1)cccc2)O)C
• InChI: InChI=1S/C22H29N3O2/c1-16-22(27)21(19(15-26)13-23-16)14-24-8-10-25(11-9-24)20-7-6-17-4-2-3-5-18(17)12-20/h2-5,13,20,26-27H,6-12,14-15H2,1H3
• InChIKey: AMONQAILJCQHSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(hydroxymethyl)-2-methyl-4-{[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]methyl}pyridin-3-ol
• IUPAC传统名: 5-(hydroxymethyl)-2-methyl-4-{[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]methyl}pyridin-3-ol
• 别名: 5-(hydroxymethyl)-2-methyl-4-{[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]methyl}pyridin-3-ol

理论计算性质

JChem

• Acid pKa: 8.01603
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.82237196
• LogD (pH = 7.4): 0.91004765
• Log P: 1.2901213
• 摩尔折射率: 108.8306 cm^3
• 极化性: 41.865356 Å^3
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.36
• LOG S: -2.03
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 4