1-{4-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]piperidin-1-yl}butan-1-one

• ChemBase编号: 586718
• 分子式: C18H34N2O3
• 平均质量: 326.47416
• 单一同位素质量: 326.25694296
• SMILES: N1(C[C@H]([C@@](CC1)(CCOC)O)C)C1CCN(C(=O)CCC)CC1
• Canonical SMILES: CCCC(=O)N1CCC(CC1)N1CC[C@@]([C@@H](C1)C)(O)CCOC
• InChI: InChI=1S/C18H34N2O3/c1-4-5-17(21)19-10-6-16(7-11-19)20-12-8-18(22,9-13-23-3)15(2)14-20/h15-16,22H,4-14H2,1-3H3/t15-,18-/m1/s1
• InChIKey: GLRMTUVPMRHYME-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]piperidin-1-yl}butan-1-one
• IUPAC传统名: 1-{4-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]piperidin-1-yl}butan-1-one
• 别名: (3R*,4R*)-1'-butyryl-4-(2-methoxyethyl)-3-methyl-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.405629
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.016853
• LogD (pH = 7.4): -1.6175708
• Log P: 0.32311055
• 摩尔折射率: 92.8775 cm^3
• 极化性: 36.473404 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.47
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6