N-cyclopropyl-3-({1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl}oxy)-4-methoxybenzamide

• ChemBase编号: 861604
• 分子式: C23H30N2O4
• 平均质量: 398.4953
• 单一同位素质量: 398.22055745
• SMILES: c1(oc(c(c1)C)C)CN1CCC(Oc2cc(C(=O)NC3CC3)ccc2OC)CC1
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)Cc1oc(c(c1)C)C)C(=O)NC1CC1
• InChI: InChI=1S/C23H30N2O4/c1-15-12-20(28-16(15)2)14-25-10-8-19(9-11-25)29-22-13-17(4-7-21(22)27-3)23(26)24-18-5-6-18/h4,7,12-13,18-19H,5-6,8-11,14H2,1-3H3,(H,24,26)
• InChIKey: PPGSLRIXEVDILL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-({1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl}oxy)-4-methoxybenzamide
• IUPAC传统名: N-cyclopropyl-3-({1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl}oxy)-4-methoxybenzamide
• 别名: N-cyclopropyl-3-({1-[(4,5-dimethyl-2-furyl)methyl]-4-piperidinyl}oxy)-4-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.807402
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.25001287
• LogD (pH = 7.4): 2.0147462
• Log P: 2.722293
• 摩尔折射率: 112.8162 cm^3
• 极化性: 42.989334 Å^3
• 极化表面积: 63.94 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: 3.06
• LOG S: -4.76
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 6