(3R,4R)-1-[(2-methoxynaphthalen-1-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol

• ChemBase编号: 599082
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(c2c(ccc1OC)cccc2)CN1C[C@H]([C@H](N2CCN(CC2)C)CC1)O
• Canonical SMILES: COc1ccc2c(c1CN1CC[C@H]([C@@H](C1)O)N1CCN(CC1)C)cccc2
• InChI: InChI=1S/C22H31N3O2/c1-23-11-13-25(14-12-23)20-9-10-24(16-21(20)26)15-19-18-6-4-3-5-17(18)7-8-22(19)27-2/h3-8,20-21,26H,9-16H2,1-2H3/t20-,21-/m1/s1
• InChIKey: OBPIBMFMXQZIMS-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(2-methoxynaphthalen-1-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[(2-methoxynaphthalen-1-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• 别名: (3R*,4R*)-1-[(2-methoxy-1-naphthyl)methyl]-4-(4-methyl-1-piperazinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.223262
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.375508
• LogD (pH = 7.4): -0.04972037
• Log P: 1.9300791
• 摩尔折射率: 110.1124 cm^3
• 极化性: 44.394478 Å^3
• 极化表面积: 39.18 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: 5
• 质子供体: 1
• Log P: 1.72
• LOG S: -0.62
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 3