1-[2-methyl-2-(morpholin-4-yl)propyl]-4-(pyridin-3-yl)piperidin-4-ol

• ChemBase编号: 526855
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: N1(C(CN2CCC(c3cnccc3)(CC2)O)(C)C)CCOCC1
• Canonical SMILES: CC(N1CCOCC1)(CN1CCC(CC1)(O)c1cccnc1)C
• InChI: InChI=1S/C18H29N3O2/c1-17(2,21-10-12-23-13-11-21)15-20-8-5-18(22,6-9-20)16-4-3-7-19-14-16/h3-4,7,14,22H,5-6,8-13,15H2,1-2H3
• InChIKey: VFJUDZWRYIQPIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methyl-2-(morpholin-4-yl)propyl]-4-(pyridin-3-yl)piperidin-4-ol
• IUPAC传统名: 1-[2-methyl-2-(morpholin-4-yl)propyl]-4-(pyridin-3-yl)piperidin-4-ol
• 别名: 1-(2-methyl-2-morpholin-4-ylpropyl)-4-pyridin-3-ylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.787279
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8903484
• LogD (pH = 7.4): -1.2725393
• Log P: 0.43609422
• 摩尔折射率: 92.2083 cm^3
• 极化性: 36.270752 Å^3
• 极化表面积: 48.83 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: 1
• Log P: -0.23
• LOG S: -0.33
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 4