3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-[2-(piperidin-1-yl)ethyl]benzamide

• ChemBase编号: 351421
• 分子式: C20H30ClN3O4S
• 平均质量: 443.9879
• 单一同位素质量: 443.16455514
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)NCCN3CCCCC3)cc2)Cl)CC1)C
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C)NCCN1CCCCC1
• InChI: InChI=1S/C20H30ClN3O4S/c1-29(26,27)24-12-7-17(8-13-24)28-19-6-5-16(15-18(19)21)20(25)22-9-14-23-10-3-2-4-11-23/h5-6,15,17H,2-4,7-14H2,1H3,(H,22,25)
• InChIKey: CXSHHJGIHYKJGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.67397
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5134082
• LogD (pH = 7.4): 0.26066938
• Log P: 1.1116855
• 摩尔折射率: 114.7855 cm^3
• 极化性: 45.109856 Å^3
• 极化表面积: 78.95 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: 6
• 质子供体: 1
• Log P: 2.55
• LOG S: -4.46
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6