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

• ChemBase编号: 830299
• 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(CC3COCC3)CC2)cc1)Cl)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)CC1COCC1
• InChI: InChI=1S/C20H29ClN2O4/c1-25-11-7-22-20(24)16-2-3-19(18(21)12-16)27-17-4-8-23(9-5-17)13-15-6-10-26-14-15/h2-3,12,15,17H,4-11,13-14H2,1H3,(H,22,24)
• InChIKey: MZVRSTRSAFFUQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.659844
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8248469
• LogD (pH = 7.4): -0.38181567
• Log P: 1.4925411
• 摩尔折射率: 106.3894 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: 1.45
• LOG S: -3.73
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7