1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-methyl-2-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 321265
• 分子式: C19H34N2O3
• 平均质量: 338.48486
• 单一同位素质量: 338.25694296
• SMILES: N1(C(=O)C(N2CCCC2)(C)C)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: O=C(C(N1CCCC1)(C)C)N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C19H34N2O3/c1-15-14-20(17(22)18(2,3)21-9-4-5-10-21)11-8-19(15,23)16-6-12-24-13-7-16/h15-16,23H,4-14H2,1-3H3/t15-,19+/m1/s1
• InChIKey: CLKWLYUONYJSAY-BEFAXECRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-methyl-2-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-methyl-2-(pyrrolidin-1-yl)propan-1-one
• 别名: (3R*,4R*)-3-methyl-1-[2-methyl-2-(1-pyrrolidinyl)propanoyl]-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.2714
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0586452
• LogD (pH = 7.4): -0.31718838
• Log P: 0.8588286
• 摩尔折射率: 95.7603 cm^3
• 极化性: 37.58764 Å^3
• 极化表面积: 53.01 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: 1.53
• LOG S: -2.98
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3