3-[(3R,4S)-1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 492557
• 分子式: C24H37N3O2
• 平均质量: 399.56948
• 单一同位素质量: 399.28857744
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)CN1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)Cc1oc2c(c1C)cc(cc2)C
• InChI: InChI=1S/C24H37N3O2/c1-18-6-7-23-21(15-18)19(2)24(29-23)17-26-9-8-22(20(16-26)5-4-14-28)27-12-10-25(3)11-13-27/h6-7,15,20,22,28H,4-5,8-14,16-17H2,1-3H3/t20-,22+/m1/s1
• InChIKey: YUHPLDWVQRVAPY-IRLDBZIGSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-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): -2.9945598
• LogD (pH = 7.4): -0.17643005
• Log P: 2.8263178
• 摩尔折射率: 120.45 cm^3
• 极化性: 47.790943 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: 2.34
• LOG S: -3.1
• 极化表面积: 43.09 Å^2
• 可自由旋转的化学键: 6