(3S,4S)-1-({2-[3-(dimethylamino)propoxy]-3-methoxyphenyl}methyl)-4-methylpiperidine-3,4-diol

• ChemBase编号: 553960
• 分子式: C19H32N2O4
• 平均质量: 352.46838
• 单一同位素质量: 352.23620751
• SMILES: N1(Cc2c(c(OC)ccc2)OCCCN(C)C)C[C@@H]([C@](CC1)(O)C)O
• Canonical SMILES: COc1cccc(c1OCCCN(C)C)CN1CC[C@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C19H32N2O4/c1-19(23)9-11-21(14-17(19)22)13-15-7-5-8-16(24-4)18(15)25-12-6-10-20(2)3/h5,7-8,17,22-23H,6,9-14H2,1-4H3/t17-,19-/m0/s1
• InChIKey: QODURWNKZKZWKN-HKUYNNGSSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-({2-[3-(dimethylamino)propoxy]-3-methoxyphenyl}methyl)-4-methylpiperidine-3,4-diol
• IUPAC传统名: (3S,4S)-1-({2-[3-(dimethylamino)propoxy]-3-methoxyphenyl}methyl)-4-methylpiperidine-3,4-diol
• 别名: (3S*,4S*)-1-{2-[3-(dimethylamino)propoxy]-3-methoxybenzyl}-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.479761
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.689626
• LogD (pH = 7.4): -1.6063933
• Log P: 0.5862459
• 摩尔折射率: 99.8712 cm^3
• 极化性: 39.182396 Å^3
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.58
• LOG S: -1.26
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 8