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

• ChemBase编号: 774938
• 分子式: C18H32N2O3
• 平均质量: 324.45828
• 单一同位素质量: 324.24129289
• SMILES: N1(C(=O)CCN2CCCC2)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)CCN1CCCC1
• InChI: InChI=1S/C18H32N2O3/c1-15-14-20(17(21)4-10-19-8-2-3-9-19)11-7-18(15,22)16-5-12-23-13-6-16/h15-16,22H,2-14H2,1H3/t15-,18+/m1/s1
• InChIKey: ITIBRDUWMHHNEA-QAPCUYQASA-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]-3-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-(pyrrolidin-1-yl)propan-1-one
• 别名: (3R*,4R*)-3-methyl-1-[3-(1-pyrrolidinyl)propanoyl]-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.271409
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2739723
• LogD (pH = 7.4): -1.941124
• Log P: 0.09431121
• 摩尔折射率: 91.2525 cm^3
• 极化性: 35.74861 Å^3
• 极化表面积: 53.01 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: 1.0
• LOG S: -2.42
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4