3-[(3R,4S)-1-[(4-methoxy-3-methylphenyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 762922
• 分子式: C22H37N3O2
• 平均质量: 375.54808
• 单一同位素质量: 375.28857744
• SMILES: N1([C@@H]2[C@@H](CN(CC2)Cc2cc(c(cc2)OC)C)CCCO)CCN(CC1)C
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)Cc1ccc(c(c1)C)OC
• InChI: InChI=1S/C22H37N3O2/c1-18-15-19(6-7-22(18)27-3)16-24-9-8-21(20(17-24)5-4-14-26)25-12-10-23(2)11-13-25/h6-7,15,20-21,26H,4-5,8-14,16-17H2,1-3H3/t20-,21+/m1/s1
• InChIKey: PDFNABWELWYWBA-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[(4-methoxy-3-methylphenyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-[(4-methoxy-3-methylphenyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-(4-methoxy-3-methylbenzyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.569334
• LogD (pH = 7.4): -0.54762346
• Log P: 2.0761006
• 摩尔折射率: 113.1534 cm^3
• 极化性: 44.145107 Å^3
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.07
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 7