N-cyclopropyl-4-methoxy-2-({1-[1-(4-methylphenyl)propan-2-yl]piperidin-4-yl}oxy)benzamide

• ChemBase编号: 618467
• 分子式: C26H34N2O3
• 平均质量: 422.55976
• 单一同位素质量: 422.25694296
• SMILES: c1(C(=O)NC2CC2)c(cc(cc1)OC)OC1CCN(C(Cc2ccc(cc2)C)C)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)C(Cc1ccc(cc1)C)C)C(=O)NC1CC1
• InChI: InChI=1S/C26H34N2O3/c1-18-4-6-20(7-5-18)16-19(2)28-14-12-22(13-15-28)31-25-17-23(30-3)10-11-24(25)26(29)27-21-8-9-21/h4-7,10-11,17,19,21-22H,8-9,12-16H2,1-3H3,(H,27,29)
• InChIKey: RSPCYEGZUZWGKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-methoxy-2-({1-[1-(4-methylphenyl)propan-2-yl]piperidin-4-yl}oxy)benzamide
• IUPAC传统名: N-cyclopropyl-4-methoxy-2-({1-[1-(4-methylphenyl)propan-2-yl]piperidin-4-yl}oxy)benzamide
• 别名: N-cyclopropyl-4-methoxy-2-({1-[1-methyl-2-(4-methylphenyl)ethyl]-4-piperidinyl}oxy)benzamide

理论计算性质

JChem

• Acid pKa: 14.335774
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.94556564
• LogD (pH = 7.4): 2.5181615
• Log P: 4.1677213
• 摩尔折射率: 124.4494 cm^3
• 极化性: 47.96537 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 4.17
• LOG S: -5.01
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7