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

• ChemBase编号: 683742
• 分子式: C20H25NO3
• 平均质量: 327.4174
• 单一同位素质量: 327.18344367
• SMILES: N1(C(=O)c2cc(c3oc(cc3)C)ccc2)CC([C@](CC1)(O)C)(C)C
• Canonical SMILES: Cc1ccc(o1)c1cccc(c1)C(=O)N1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C20H25NO3/c1-14-8-9-17(24-14)15-6-5-7-16(12-15)18(22)21-11-10-20(4,23)19(2,3)13-21/h5-9,12,23H,10-11,13H2,1-4H3/t20-/m0/s1
• InChIKey: DVVTXPUUFYQUMF-FQEVSTJZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.5038805
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7485828
• LogD (pH = 7.4): 2.7485828
• Log P: 2.748583
• 摩尔折射率: 94.7284 cm^3
• 极化性: 37.365997 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: 3.09
• LOG S: -4.23
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 2