N-ethyl-2-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-(oxolan-2-ylmethyl)benzamide

• ChemBase编号: 340782
• 分子式: C20H30N2O5S
• 平均质量: 410.5276
• 单一同位素质量: 410.18754307
• SMILES: S(=O)(=O)(N1CCC(Oc2c(C(=O)N(CC3OCCC3)CC)cccc2)CC1)C
• Canonical SMILES: CCN(C(=O)c1ccccc1OC1CCN(CC1)S(=O)(=O)C)CC1CCCO1
• InChI: InChI=1S/C20H30N2O5S/c1-3-21(15-17-7-6-14-26-17)20(23)18-8-4-5-9-19(18)27-16-10-12-22(13-11-16)28(2,24)25/h4-5,8-9,16-17H,3,6-7,10-15H2,1-2H3
• InChIKey: BYZDWHXPGBQPQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: N-ethyl-2-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-(oxolan-2-ylmethyl)benzamide
• 别名: N-ethyl-2-{[1-(methylsulfonyl)-4-piperidinyl]oxy}-N-(tetrahydro-2-furanylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6377032
• LogD (pH = 7.4): 0.63770324
• Log P: 0.63770324
• 摩尔折射率: 107.7196 cm^3
• 极化性: 42.37482 Å^3
• 极化表面积: 76.15 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: 0
• Log P: 1.49
• LOG S: -2.81
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5