2-methoxy-1-(4-{4-[(2S)-4-methyl-2-(propan-2-yl)piperazine-1-carbonyl]phenoxy}piperidin-1-yl)ethan-1-one

• ChemBase编号: 424542
• 分子式: C23H35N3O4
• 平均质量: 417.5417
• 单一同位素质量: 417.26275662
• SMILES: N1(C(=O)c2ccc(OC3CCN(C(=O)COC)CC3)cc2)[C@H](CN(CC1)C)C(C)C
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)N1CCN(C[C@@H]1C(C)C)C
• InChI: InChI=1S/C23H35N3O4/c1-17(2)21-15-24(3)13-14-26(21)23(28)18-5-7-19(8-6-18)30-20-9-11-25(12-10-20)22(27)16-29-4/h5-8,17,20-21H,9-16H2,1-4H3/t21-/m1/s1
• InChIKey: KYNMYXUVVNTTJN-OAQYLSRUSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-(4-{4-[(2S)-4-methyl-2-(propan-2-yl)piperazine-1-carbonyl]phenoxy}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{4-[(2S)-2-isopropyl-4-methylpiperazine-1-carbonyl]phenoxy}piperidin-1-yl)-2-methoxyethanone
• 别名: (2S)-2-isopropyl-1-(4-{[1-(methoxyacetyl)-4-piperidinyl]oxy}benzoyl)-4-methylpiperazine

理论计算性质

JChem

• Acid pKa: 19.83546
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6674347
• LogD (pH = 7.4): 0.97831875
• Log P: 1.3443357
• 摩尔折射率: 117.0332 cm^3
• 极化性: 45.280163 Å^3
• 极化表面积: 62.32 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: 0
• Log P: 1.86
• LOG S: -1.05
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 4