{1-[2-methyl-2-(morpholin-4-yl)propyl]piperidin-4-yl}(pyridin-2-yl)methanol

• ChemBase编号: 445708
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: N1(C(CN2CCC(C(c3ncccc3)O)CC2)(C)C)CCOCC1
• Canonical SMILES: OC(c1ccccn1)C1CCN(CC1)CC(N1CCOCC1)(C)C
• InChI: InChI=1S/C19H31N3O2/c1-19(2,22-11-13-24-14-12-22)15-21-9-6-16(7-10-21)18(23)17-5-3-4-8-20-17/h3-5,8,16,18,23H,6-7,9-15H2,1-2H3
• InChIKey: XWIUACKDBVMWDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[2-methyl-2-(morpholin-4-yl)propyl]piperidin-4-yl}(pyridin-2-yl)methanol
• IUPAC传统名: {1-[2-methyl-2-(morpholin-4-yl)propyl]piperidin-4-yl}(pyridin-2-yl)methanol
• 别名: [1-(2-methyl-2-morpholin-4-ylpropyl)piperidin-4-yl](pyridin-2-yl)methanol

理论计算性质

JChem

• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.552087
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1777523
• LogD (pH = 7.4): -0.74998635
• Log P: 1.2663544
• 摩尔折射率: 96.3598 cm^3
• 极化性: 38.115044 Å^3

Provided by Chembridge

• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 0.78
• LOG S: 0.01