(3R,4R)-1-[2-(dimethylamino)pyridine-3-carbonyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 493291
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: c1(C(=O)N2C[C@H]([C@@](CC2)(C2CCOCC2)O)C)c(nccc1)N(C)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)C(=O)c1cccnc1N(C)C
• InChI: InChI=1S/C19H29N3O3/c1-14-13-22(10-8-19(14,24)15-6-11-25-12-7-15)18(23)16-5-4-9-20-17(16)21(2)3/h4-5,9,14-15,24H,6-8,10-13H2,1-3H3/t14-,19+/m1/s1
• InChIKey: LSMYAUMKOFCBCB-KUHUBIRLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[2-(dimethylamino)pyridine-3-carbonyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-1-[2-(dimethylamino)pyridine-3-carbonyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-1-{[2-(dimethylamino)-3-pyridinyl]carbonyl}-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.27137
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.73587364
• LogD (pH = 7.4): 0.8964825
• Log P: 0.8990059
• 摩尔折射率: 98.8388 cm^3
• 极化性: 37.214428 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.25
• LOG S: -3.26
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 3