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

• ChemBase编号: 742377
• 分子式: C20H29ClN2O5S
• 平均质量: 444.97266
• 单一同位素质量: 444.14857072
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)N(CC3OCCC3)CC)cc2)Cl)CC1)C
• Canonical SMILES: CCN(C(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C)CC1CCCO1
• InChI: InChI=1S/C20H29ClN2O5S/c1-3-22(14-17-5-4-12-27-17)20(24)15-6-7-19(18(21)13-15)28-16-8-10-23(11-9-16)29(2,25)26/h6-7,13,16-17H,3-5,8-12,14H2,1-2H3
• InChIKey: UKAMZWZBCFSQKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-ethyl-4-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: 3-chloro-N-ethyl-4-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-(oxolan-2-ylmethyl)benzamide
• 别名: 3-chloro-N-ethyl-4-{[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): 1.2417477
• LogD (pH = 7.4): 1.2417479
• Log P: 1.2417479
• 摩尔折射率: 112.5244 cm^3
• 极化性: 44.310513 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: 2.01
• LOG S: -3.92
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5