3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-[(3S)-2-oxoazepan-3-yl]benzamide

• ChemBase编号: 842341
• 分子式: C19H26ClN3O5S
• 平均质量: 443.94484
• 单一同位素质量: 443.12816963
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)N[C@@H]3C(=O)NCCCC3)cc2)Cl)CC1)C
• Canonical SMILES: O=C1NCCCC[C@@H]1NC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C19H26ClN3O5S/c1-29(26,27)23-10-7-14(8-11-23)28-17-6-5-13(12-15(17)20)18(24)22-16-4-2-3-9-21-19(16)25/h5-6,12,14,16H,2-4,7-11H2,1H3,(H,21,25)(H,22,24)/t16-/m0/s1
• InChIKey: LVHIQRGNUQPGGA-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-[(3S)-2-oxoazepan-3-yl]benzamide
• IUPAC传统名: 3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-[(3S)-2-oxoazepan-3-yl]benzamide
• 别名: 3-chloro-4-{[1-(methylsulfonyl)-4-piperidinyl]oxy}-N-[(3S)-2-oxo-3-azepanyl]benzamide

理论计算性质

JChem

• Acid pKa: 12.859269
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.19971393
• LogD (pH = 7.4): 0.19971271
• Log P: 0.19971405
• 摩尔折射率: 109.3152 cm^3
• 极化性: 43.033848 Å^3
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.16
• LOG S: -4.26
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 4