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

• ChemBase编号: 365588
• 分子式: C19H27N3O5S
• 平均质量: 409.49978
• 单一同位素质量: 409.16714198
• SMILES: S(=O)(=O)(N1CCC(Oc2cc(C(=O)N[C@@H]3C(=O)NCCCC3)ccc2)CC1)C
• Canonical SMILES: O=C1NCCCC[C@@H]1NC(=O)c1cccc(c1)OC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C19H27N3O5S/c1-28(25,26)22-11-8-15(9-12-22)27-16-6-4-5-14(13-16)18(23)21-17-7-2-3-10-20-19(17)24/h4-6,13,15,17H,2-3,7-12H2,1H3,(H,20,24)(H,21,23)/t17-/m0/s1
• InChIKey: VCQONVJMWJWPAU-KRWDZBQOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.619882
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4043307
• LogD (pH = 7.4): -0.40433088
• Log P: -0.40433064
• 摩尔折射率: 104.5104 cm^3
• 极化性: 41.084812 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: 0.54
• LOG S: -3.44
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 4