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

• ChemBase编号: 673960
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: N1(C(=O)c2cc3c(occ3)cc2)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)c1ccc2c(c1)cco2
• InChI: InChI=1S/C22H31N3O3/c1-23-9-11-24(12-10-23)20-6-8-25(16-19(20)3-2-13-26)22(27)18-4-5-21-17(15-18)7-14-28-21/h4-5,7,14-15,19-20,26H,2-3,6,8-13,16H2,1H3/t19-,20+/m1/s1
• InChIKey: KMNMMBBQQPQUHH-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(1-benzofuran-5-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(1-benzofuran-5-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-(1-benzofuran-5-ylcarbonyl)-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): -1.9012338
• LogD (pH = 7.4): -0.25474784
• Log P: 1.2360697
• 摩尔折射率: 110.8192 cm^3
• 极化性: 43.694588 Å^3
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.1
• LOG S: -3.41
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 5