1-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-2-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 474521
• 分子式: C16H28N2O2
• 平均质量: 280.40572
• 单一同位素质量: 280.21507815
• SMILES: N1(C(=O)CN2CCCC2)C[C@H]([C@@](CC1)(C1CCC1)O)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCC1)CN1CCCC1
• InChI: InChI=1S/C16H28N2O2/c1-13-11-18(15(19)12-17-8-2-3-9-17)10-7-16(13,20)14-5-4-6-14/h13-14,20H,2-12H2,1H3/t13-,16+/m1/s1
• InChIKey: KZVXCFMCKVXQQF-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-2-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-2-(pyrrolidin-1-yl)ethanone
• 别名: (3R*,4R*)-4-cyclobutyl-3-methyl-1-(1-pyrrolidinylacetyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.279478
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7687433
• LogD (pH = 7.4): -0.00938503
• Log P: 0.6606576
• 摩尔折射率: 79.8026 cm^3
• 极化性: 31.367065 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 1.86
• LOG S: -2.83
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3