[(3R,5R)-1-(5,6-dimethylpyridine-3-carbonyl)-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol

• ChemBase编号: 437280
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1(C(=O)c2cc(c(nc2)C)C)C[C@@H](CN2CCOCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)c1cnc(c(c1)C)C
• InChI: InChI=1S/C19H29N3O3/c1-14-7-18(9-20-15(14)2)19(24)22-11-16(8-17(12-22)13-23)10-21-3-5-25-6-4-21/h7,9,16-17,23H,3-6,8,10-13H2,1-2H3/t16-,17-/m1/s1
• InChIKey: LNNDFCMKFKXHPB-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5R)-1-(5,6-dimethylpyridine-3-carbonyl)-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5R)-1-(5,6-dimethylpyridine-3-carbonyl)-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol
• 别名: [(3R*,5R*)-1-[(5,6-dimethylpyridin-3-yl)carbonyl]-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.430059
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8307633
• LogD (pH = 7.4): -0.2507968
• Log P: -0.021328539
• 摩尔折射率: 97.9519 cm^3
• 极化性: 37.442883 Å^3
• 极化表面积: 65.9 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: -0.85
• LOG S: -3.2
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4