5-methoxy-2-({3-[methyl(2-phenylethyl)amino]piperidin-1-yl}methyl)pyridin-4-ol

• ChemBase编号: 316652
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1(CC(N(CCc2ccccc2)C)CCC1)Cc1ncc(c(c1)O)OC
• Canonical SMILES: COc1cnc(cc1O)CN1CCCC(C1)N(CCc1ccccc1)C
• InChI: InChI=1S/C21H29N3O2/c1-23(12-10-17-7-4-3-5-8-17)19-9-6-11-24(16-19)15-18-13-20(25)21(26-2)14-22-18/h3-5,7-8,13-14,19H,6,9-12,15-16H2,1-2H3,(H,22,25)
• InChIKey: NHSOBCZEZKGGTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-2-({3-[methyl(2-phenylethyl)amino]piperidin-1-yl}methyl)pyridin-4-ol
• IUPAC传统名: 5-methoxy-2-({3-[methyl(2-phenylethyl)amino]piperidin-1-yl}methyl)pyridin-4-ol
• 别名: 5-methoxy-2-({3-[methyl(2-phenylethyl)amino]-1-piperidinyl}methyl)-4-pyridinol

理论计算性质

JChem

• Acid pKa: 10.518577
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5973593
• LogD (pH = 7.4): 0.6158405
• Log P: 2.510147
• 摩尔折射率: 104.9636 cm^3
• 极化性: 40.97487 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.71
• LOG S: -1.39
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 7