1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 626480
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1(C(=O)CN2CCN(c3cc(ccc3)C)CC2)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: Cc1cccc(c1)N1CCN(CC1)CC(=O)N1CC[C@@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C19H29N3O3/c1-15-4-3-5-16(12-15)21-10-8-20(9-11-21)14-18(24)22-7-6-19(2,25)17(23)13-22/h3-5,12,17,23,25H,6-11,13-14H2,1-2H3/t17-,19+/m0/s1
• InChIKey: WCLNIDJBMWLIQR-PKOBYXMFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.466482
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.62962
• LogD (pH = 7.4): 0.4094697
• Log P: 0.46856505
• 摩尔折射率: 98.7377 cm^3
• 极化性: 37.854004 Å^3
• 极化表面积: 67.25 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: 4
• 质子供体: 2
• Log P: 1.44
• LOG S: -2.96
• 极化表面积: 67.25 Å^2
• 可自由旋转的化学键: 3