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

• ChemBase编号: 497315
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: c1(C(=O)NC2CC2)c(cc(cc1)OC)OC1CCN(CC2COCC2)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)CC1COCC1)C(=O)NC1CC1
• InChI: InChI=1S/C21H30N2O4/c1-25-18-4-5-19(21(24)22-16-2-3-16)20(12-18)27-17-6-9-23(10-7-17)13-15-8-11-26-14-15/h4-5,12,15-17H,2-3,6-11,13-14H2,1H3,(H,22,24)
• InChIKey: PGBUJRDOMXYDBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.335775
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0757413
• LogD (pH = 7.4): -0.63580555
• Log P: 1.2433652
• 摩尔折射率: 104.2155 cm^3
• 极化性: 40.338814 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.08
• LOG S: -3.33
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6