3-[(3R,4S)-1-(1-benzofuran-5-ylmethyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 757575
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1([C@@H]2[C@@H](CN(CC2)Cc2cc3c(occ3)cc2)CCCO)CCN(CC1)C
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)Cc1ccc2c(c1)cco2
• InChI: InChI=1S/C22H33N3O2/c1-23-9-11-25(12-10-23)21-6-8-24(17-20(21)3-2-13-26)16-18-4-5-22-19(15-18)7-14-27-22/h4-5,7,14-15,20-21,26H,2-3,6,8-13,16-17H2,1H3/t20-,21+/m1/s1
• InChIKey: MMGIPKSJABWHPC-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(1-benzofuran-5-ylmethyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(1-benzofuran-5-ylmethyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-(1-benzofuran-5-ylmethyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.7397082
• LogD (pH = 7.4): -0.69198644
• Log P: 1.8794739
• 摩尔折射率: 110.4901 cm^3
• 极化性: 44.259052 Å^3
• 极化表面积: 43.09 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: 1
• Log P: 1.42
• LOG S: -2.11
• 极化表面积: 43.09 Å^2
• 可自由旋转的化学键: 6