4-(4-chlorophenyl)-N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]butanamide

• ChemBase编号: 482699
• 分子式: C19H28ClN3O2
• 平均质量: 365.89752
• 单一同位素质量: 365.18700483
• SMILES: N1([C@@H]2[C@@H](NC(=O)CCCc3ccc(Cl)cc3)COC2)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)[C@H]1COC[C@@H]1NC(=O)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C19H28ClN3O2/c1-22-9-11-23(12-10-22)18-14-25-13-17(18)21-19(24)4-2-3-15-5-7-16(20)8-6-15/h5-8,17-18H,2-4,9-14H2,1H3,(H,21,24)/t17-,18-/m0/s1
• InChIKey: OGNCNJNJMOMJSS-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenyl)-N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]butanamide
• IUPAC传统名: 4-(4-chlorophenyl)-N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]butanamide
• 别名: 4-(4-chlorophenyl)-N-[(3R*,4R*)-4-(4-methyl-1-piperazinyl)tetrahydro-3-furanyl]butanamide

理论计算性质

JChem

• Acid pKa: 13.485756
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.0075820317
• LogD (pH = 7.4): 1.7275008
• Log P: 2.2877073
• 摩尔折射率: 100.5754 cm^3
• 极化性: 39.62884 Å^3
• 极化表面积: 44.81 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: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.61
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6