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

• ChemBase编号: 794076
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: N1(C(=O)c2c(cc(nc2)C)C)C[C@H](C[C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN(C)C)CN(C1)C(=O)c1cnc(cc1C)C
• InChI: InChI=1S/C17H27N3O2/c1-12-5-13(2)18-7-16(12)17(22)20-9-14(8-19(3)4)6-15(10-20)11-21/h5,7,14-15,21H,6,8-11H2,1-4H3/t14-,15-/m1/s1
• InChIKey: ISYMOPILTMBMNW-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5R)-5-[(dimethylamino)methyl]-1-(4,6-dimethylpyridine-3-carbonyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5R)-5-[(dimethylamino)methyl]-1-(4,6-dimethylpyridine-3-carbonyl)piperidin-3-yl]methanol
• 别名: {(3R*,5R*)-5-[(dimethylamino)methyl]-1-[(4,6-dimethyl-3-pyridinyl)carbonyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.430059
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4111009
• LogD (pH = 7.4): -1.9024824
• Log P: 0.19717191
• 摩尔折射率: 88.8774 cm^3
• 极化性: 33.78385 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: -0.46
• LOG S: -2.35
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4