N-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(1-methanesulfonylpiperidin-4-yl)oxy]benzamide

• ChemBase编号: 414872
• 分子式: C20H31N3O4S
• 平均质量: 409.54284
• 单一同位素质量: 409.20352749
• SMILES: S(=O)(=O)(N1CCC(Oc2c(C(=O)NCC3N(CCC3)CC)cccc2)CC1)C
• Canonical SMILES: CCN1CCCC1CNC(=O)c1ccccc1OC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C20H31N3O4S/c1-3-22-12-6-7-16(22)15-21-20(24)18-8-4-5-9-19(18)27-17-10-13-23(14-11-17)28(2,25)26/h4-5,8-9,16-17H,3,6-7,10-15H2,1-2H3,(H,21,24)
• InChIKey: UXHSYZXZQRRUII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.1166525
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4319708
• LogD (pH = 7.4): -0.68902504
• Log P: 0.4796472
• 摩尔折射率: 109.7985 cm^3
• 极化性: 43.184658 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: 1.82
• LOG S: -3.41
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5