N-(3-chloro-4-fluorophenyl)-3-{1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}propanamide

• ChemBase编号: 706880
• 分子式: C23H26ClFN2O4
• 平均质量: 448.9149432
• 单一同位素质量: 448.15651322
• SMILES: c12c(OCO2)cc(cc1OC)CN1CCC(CCC(=O)Nc2cc(c(cc2)F)Cl)CC1
• Canonical SMILES: COc1cc(CN2CCC(CC2)CCC(=O)Nc2ccc(c(c2)Cl)F)cc2c1OCO2
• InChI: InChI=1S/C23H26ClFN2O4/c1-29-20-10-16(11-21-23(20)31-14-30-21)13-27-8-6-15(7-9-27)2-5-22(28)26-17-3-4-19(25)18(24)12-17/h3-4,10-12,15H,2,5-9,13-14H2,1H3,(H,26,28)
• InChIKey: BEDACJUQRVFVAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-fluorophenyl)-3-{1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-(3-chloro-4-fluorophenyl)-3-{1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}propanamide
• 别名: N-(3-chloro-4-fluorophenyl)-3-{1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.134459
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6209068
• LogD (pH = 7.4): 3.3950133
• Log P: 4.2675343
• 摩尔折射率: 117.6873 cm^3
• 极化性: 45.08335 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: 4.92
• LOG S: -4.85
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6