(3R,4R)-4-cyclobutyl-1-[1-(2-methoxyethyl)piperidine-4-carbonyl]-3-methylpiperidin-4-ol

• ChemBase编号: 469662
• 分子式: C19H34N2O3
• 平均质量: 338.48486
• 单一同位素质量: 338.25694296
• SMILES: N1(C(=O)C2CCN(CC2)CCOC)C[C@H]([C@@](CC1)(C1CCC1)O)C
• Canonical SMILES: COCCN1CCC(CC1)C(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CCC1
• InChI: InChI=1S/C19H34N2O3/c1-15-14-21(11-8-19(15,23)17-4-3-5-17)18(22)16-6-9-20(10-7-16)12-13-24-2/h15-17,23H,3-14H2,1-2H3/t15-,19+/m1/s1
• InChIKey: DTFDIXMWNVCQSC-BEFAXECRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-cyclobutyl-1-[1-(2-methoxyethyl)piperidine-4-carbonyl]-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-4-cyclobutyl-1-[1-(2-methoxyethyl)piperidine-4-carbonyl]-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-4-cyclobutyl-1-{[1-(2-methoxyethyl)-4-piperidinyl]carbonyl}-3-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.27948
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2193363
• LogD (pH = 7.4): -0.5127287
• Log P: 0.8030119
• 摩尔折射率: 95.6024 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.51
• LOG S: -2.96
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5