(3R,4R)-1-[2-methyl-2-(morpholin-4-ylmethyl)propyl]-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-3-ol

• ChemBase编号: 745947
• 分子式: C22H38N4O2
• 平均质量: 390.56272
• 单一同位素质量: 390.29947648
• SMILES: N1(C[C@H]([C@@H](CC1)N(CCc1ncccc1)C)O)CC(CN1CCOCC1)(C)C
• Canonical SMILES: CN([C@@H]1CCN(C[C@H]1O)CC(CN1CCOCC1)(C)C)CCc1ccccn1
• InChI: InChI=1S/C22H38N4O2/c1-22(2,17-25-12-14-28-15-13-25)18-26-11-8-20(21(27)16-26)24(3)10-7-19-6-4-5-9-23-19/h4-6,9,20-21,27H,7-8,10-18H2,1-3H3/t20-,21-/m1/s1
• InChIKey: VDQKNTFPTGYUCB-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[2-methyl-2-(morpholin-4-ylmethyl)propyl]-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[2-methyl-2-(morpholin-4-ylmethyl)propyl]-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-3-ol
• 别名: (3R*,4R*)-1-[2,2-dimethyl-3-(4-morpholinyl)propyl]-4-{methyl[2-(2-pyridinyl)ethyl]amino}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.224777
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.627881
• LogD (pH = 7.4): -1.3956689
• Log P: 1.1837451
• 摩尔折射率: 113.8875 cm^3
• 极化性: 45.097267 Å^3
• 极化表面积: 52.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.18
• LOG S: 0.26
• 极化表面积: 52.07 Å^2
• 可自由旋转的化学键: 8