(3S,4S)-1-[1-(4-methoxyphenyl)piperidin-4-yl]-4-methylpiperidine-3,4-diol

• ChemBase编号: 755780
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: N1(C[C@@H]([C@](CC1)(O)C)O)C1CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)N1CCC(CC1)N1CC[C@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C18H28N2O3/c1-18(22)9-12-20(13-17(18)21)15-7-10-19(11-8-15)14-3-5-16(23-2)6-4-14/h3-6,15,17,21-22H,7-13H2,1-2H3/t17-,18-/m0/s1
• InChIKey: ALNPMKOMGKAWBP-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[1-(4-methoxyphenyl)piperidin-4-yl]-4-methylpiperidine-3,4-diol
• IUPAC传统名: (3S,4S)-1-[1-(4-methoxyphenyl)piperidin-4-yl]-4-methylpiperidine-3,4-diol
• 别名: (3S*,4S*)-1'-(4-methoxyphenyl)-4-methyl-1,4'-bipiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.480031
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4053628
• LogD (pH = 7.4): -0.82424
• Log P: 0.85876614
• 摩尔折射率: 91.8605 cm^3
• 极化性: 35.54997 Å^3
• 极化表面积: 56.17 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: 1.27
• LOG S: -1.61
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 3