1-{[(3R,4R)-4-(hydroxymethyl)-1-[(6-methoxynaphthalen-2-yl)methyl]pyrrolidin-3-yl]methyl}piperidin-4-ol

• ChemBase编号: 422946
• 分子式: C23H32N2O3
• 平均质量: 384.51178
• 单一同位素质量: 384.24129289
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCC(CC1)O)Cc1cc2c(cc(cc2)OC)cc1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)CN1C[C@H]([C@H](C1)CO)CN1CCC(CC1)O
• InChI: InChI=1S/C23H32N2O3/c1-28-23-5-4-18-10-17(2-3-19(18)11-23)12-25-14-20(21(15-25)16-26)13-24-8-6-22(27)7-9-24/h2-5,10-11,20-22,26-27H,6-9,12-16H2,1H3/t20-,21-/m1/s1
• InChIKey: YOVVXRLKHNGGCH-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(3R,4R)-4-(hydroxymethyl)-1-[(6-methoxynaphthalen-2-yl)methyl]pyrrolidin-3-yl]methyl}piperidin-4-ol
• IUPAC传统名: 1-{[(3R,4R)-4-(hydroxymethyl)-1-[(6-methoxynaphthalen-2-yl)methyl]pyrrolidin-3-yl]methyl}piperidin-4-ol
• 别名: 1-({(3R*,4R*)-4-(hydroxymethyl)-1-[(6-methoxy-2-naphthyl)methyl]pyrrolidin-3-yl}methyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.981484
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.319979
• LogD (pH = 7.4): -1.6328803
• Log P: 1.1187536
• 摩尔折射率: 113.1092 cm^3
• 极化性: 45.303543 Å^3
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.27
• LOG S: -2.08
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 6