3-chloro-N-(2-methoxyethyl)-4-{[1-(oxolan-2-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 412218
• 分子式: C20H29ClN2O4
• 平均质量: 396.90826
• 单一同位素质量: 396.1815851
• SMILES: C(=O)(c1cc(c(OC2CCN(CC3OCCC3)CC2)cc1)Cl)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)CC1CCCO1
• InChI: InChI=1S/C20H29ClN2O4/c1-25-12-8-22-20(24)15-4-5-19(18(21)13-15)27-16-6-9-23(10-7-16)14-17-3-2-11-26-17/h4-5,13,16-17H,2-3,6-12,14H2,1H3,(H,22,24)
• InChIKey: KDAAMLICAGRNEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-(2-methoxyethyl)-4-{[1-(oxolan-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: 3-chloro-N-(2-methoxyethyl)-4-{[1-(oxolan-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• 别名: 3-chloro-N-(2-methoxyethyl)-4-{[1-(tetrahydrofuran-2-ylmethyl)piperidin-4-yl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 14.659843
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.94997686
• LogD (pH = 7.4): 0.80754715
• Log P: 1.8923552
• 摩尔折射率: 106.0504 cm^3
• 极化性: 41.155113 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.99
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 8