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

• ChemBase编号: 793927
• 分子式: C19H27N3O5S
• 平均质量: 409.49978
• 单一同位素质量: 409.16714198
• SMILES: S(=O)(=O)(N1CCC(Oc2c(C(=O)N[C@@H]3C(=O)NCCCC3)cccc2)CC1)C
• Canonical SMILES: O=C1NCCCC[C@@H]1NC(=O)c1ccccc1OC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C19H27N3O5S/c1-28(25,26)22-12-9-14(10-13-22)27-17-8-3-2-6-15(17)18(23)21-16-7-4-5-11-20-19(16)24/h2-3,6,8,14,16H,4-5,7,9-13H2,1H3,(H,20,24)(H,21,23)/t16-/m0/s1
• InChIKey: TWETVSSJDJJVAX-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.665874
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.40433067
• LogD (pH = 7.4): -0.40433085
• Log P: -0.40433064
• 摩尔折射率: 104.5104 cm^3
• 极化性: 41.086823 Å^3
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.47
• LOG S: -3.4
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 4