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

• ChemBase编号: 822246
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1(Cc2ncc(c(c2)O)OC)CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: COc1cnc(cc1O)CN1CCCC(C1)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C21H29N3O2/c1-15(2)16-6-8-17(9-7-16)23-18-5-4-10-24(13-18)14-19-11-20(25)21(26-3)12-22-19/h6-9,11-12,15,18,23H,4-5,10,13-14H2,1-3H3,(H,22,25)
• InChIKey: JGENOFXYTRZIDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.446845
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.024765
• LogD (pH = 7.4): 3.1874206
• Log P: 3.302278
• 摩尔折射率: 106.0505 cm^3
• 极化性: 40.58129 Å^3
• 极化表面积: 57.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.43
• LOG S: -2.0
• 极化表面积: 57.62 Å^2
• 可自由旋转的化学键: 6