(3R,4R)-4-cyclobutyl-N-(furan-2-ylmethyl)-4-hydroxy-3-methylpiperidine-1-carboxamide

• ChemBase编号: 696849
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: N1(C(=O)NCc2occc2)C[C@H]([C@@](CC1)(C1CCC1)O)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCC1)NCc1ccco1
• InChI: InChI=1S/C16H24N2O3/c1-12-11-18(8-7-16(12,20)13-4-2-5-13)15(19)17-10-14-6-3-9-21-14/h3,6,9,12-13,20H,2,4-5,7-8,10-11H2,1H3,(H,17,19)/t12-,16+/m1/s1
• InChIKey: YCYILMPZXGWYKD-WBMJQRKESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-cyclobutyl-N-(furan-2-ylmethyl)-4-hydroxy-3-methylpiperidine-1-carboxamide
• IUPAC传统名: (3R,4R)-4-cyclobutyl-N-(furan-2-ylmethyl)-4-hydroxy-3-methylpiperidine-1-carboxamide
• 别名: (3R*,4R*)-4-cyclobutyl-N-(2-furylmethyl)-4-hydroxy-3-methylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.147155
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.0382118
• LogD (pH = 7.4): 1.0382118
• Log P: 1.038212
• 摩尔折射率: 79.4095 cm^3
• 极化性: 30.819077 Å^3
• 极化表面积: 65.71 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: 2
• Log P: 1.93
• LOG S: -2.98
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 3