3-[(3R,4S)-1-(2-methoxy-4-methylbenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 399726
• 分子式: C22H35N3O3
• 平均质量: 389.5316
• 单一同位素质量: 389.267842
• SMILES: C(=O)(c1c(cc(cc1)C)OC)N1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)c1ccc(cc1OC)C
• InChI: InChI=1S/C22H35N3O3/c1-17-6-7-19(21(15-17)28-3)22(27)25-9-8-20(18(16-25)5-4-14-26)24-12-10-23(2)11-13-24/h6-7,15,18,20,26H,4-5,8-14,16H2,1-3H3/t18-,20+/m1/s1
• InChIKey: KVXKJJOJQNPQII-QUCCMNQESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(2-methoxy-4-methylbenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(2-methoxy-4-methylbenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-(2-methoxy-4-methylbenzoyl)-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): -1.7012697
• LogD (pH = 7.4): -0.052514177
• Log P: 1.4326963
• 摩尔折射率: 113.4825 cm^3
• 极化性: 43.599 Å^3
• 极化表面积: 56.25 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: 0.38
• LOG S: -2.36
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 6