1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-{methyl[(4-methylphenyl)methyl]amino}ethan-1-one

• ChemBase编号: 460337
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: N1(C(=O)CN(Cc2ccc(cc2)C)C)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: CN(CC(=O)N1CC[C@@]([C@H](C1)O)(C)O)Cc1ccc(cc1)C
• InChI: InChI=1S/C17H26N2O3/c1-13-4-6-14(7-5-13)10-18(3)12-16(21)19-9-8-17(2,22)15(20)11-19/h4-7,15,20,22H,8-12H2,1-3H3/t15-,17+/m0/s1
• InChIKey: FHNYDRSVHAQUIY-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-{methyl[(4-methylphenyl)methyl]amino}ethan-1-one
• IUPAC传统名: 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-{methyl[(4-methylphenyl)methyl]amino}ethanone
• 别名: (3S*,4R*)-4-methyl-1-[N-methyl-N-(4-methylbenzyl)glycyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.466482
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4562417
• LogD (pH = 7.4): 0.14533906
• Log P: 0.45479837
• 摩尔折射率: 86.8017 cm^3
• 极化性: 33.75141 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.57
• LOG S: -2.77
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 4