3-[(3R,4S)-1-(7-methyl-1-benzofuran-2-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 406181
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: c1(oc2c(c1)cccc2C)C(=O)N1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)c1cc2c(o1)c(C)ccc2
• InChI: InChI=1S/C23H33N3O3/c1-17-5-3-6-18-15-21(29-22(17)18)23(28)26-9-8-20(19(16-26)7-4-14-27)25-12-10-24(2)11-13-25/h3,5-6,15,19-20,27H,4,7-14,16H2,1-2H3/t19-,20+/m1/s1
• InChIKey: NHAZFCGQPMZTQZ-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(7-methyl-1-benzofuran-2-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(7-methyl-1-benzofuran-2-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-[(7-methyl-1-benzofuran-2-yl)carbonyl]-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): -1.4254962
• LogD (pH = 7.4): 0.2474098
• Log P: 1.6694921
• 摩尔折射率: 115.7379 cm^3
• 极化性: 45.469505 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: 0.19
• LOG S: -3.58
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 5