(3R,4S)-3,4-dimethyl-1-[3-(5-methylfuran-2-yl)benzoyl]piperidin-4-ol

• ChemBase编号: 839394
• 分子式: C19H23NO3
• 平均质量: 313.39082
• 单一同位素质量: 313.1677936
• SMILES: N1(C(=O)c2cc(c3oc(cc3)C)ccc2)C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: Cc1ccc(o1)c1cccc(c1)C(=O)N1CC[C@]([C@@H](C1)C)(C)O
• InChI: InChI=1S/C19H23NO3/c1-13-12-20(10-9-19(13,3)22)18(21)16-6-4-5-15(11-16)17-8-7-14(2)23-17/h4-8,11,13,22H,9-10,12H2,1-3H3/t13-,19+/m1/s1
• InChIKey: APTJXJNUDHGSHA-YJYMSZOUSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-3,4-dimethyl-1-[3-(5-methylfuran-2-yl)benzoyl]piperidin-4-ol
• IUPAC传统名: (3R,4S)-3,4-dimethyl-1-[3-(5-methylfuran-2-yl)benzoyl]piperidin-4-ol
• 别名: (3R*,4S*)-3,4-dimethyl-1-[3-(5-methyl-2-furyl)benzoyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.716353
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2562313
• LogD (pH = 7.4): 2.2562313
• Log P: 2.2562313
• 摩尔折射率: 90.3855 cm^3
• 极化性: 35.52222 Å^3
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.66
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 2