(3R,4R)-3-methyl-1-[2-methyl-2-(morpholin-4-yl)propyl]-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 649622
• 分子式: C19H36N2O3
• 平均质量: 340.50074
• 单一同位素质量: 340.27259302
• SMILES: [C@]1([C@@H](CN(CC(N2CCOCC2)(C)C)CC1)C)(C1CCOCC1)O
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)CC(N1CCOCC1)(C)C
• InChI: InChI=1S/C19H36N2O3/c1-16-14-20(15-18(2,3)21-8-12-24-13-9-21)7-6-19(16,22)17-4-10-23-11-5-17/h16-17,22H,4-15H2,1-3H3/t16-,19+/m1/s1
• InChIKey: ZDEHMPOFINVGGX-APWZRJJASA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-methyl-1-[2-methyl-2-(morpholin-4-yl)propyl]-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-3-methyl-1-[2-methyl-2-(morpholin-4-yl)propyl]-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-3-methyl-1-[2-methyl-2-(4-morpholinyl)propyl]-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.273117
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6543314
• LogD (pH = 7.4): -1.5880046
• Log P: 0.8304039
• 摩尔折射率: 97.4625 cm^3
• 极化性: 38.59379 Å^3
• 极化表面积: 45.17 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: 0.87
• LOG S: -1.42
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 4