3-[1-(2H-1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]-N-(3-chloro-4-fluorophenyl)propanamide

• ChemBase编号: 756410
• 分子式: C22H24ClFN2O3
• 平均质量: 418.8889632
• 单一同位素质量: 418.14594854
• SMILES: c1(c2OCOc2ccc1)CN1CCC(CCC(=O)Nc2cc(c(cc2)F)Cl)CC1
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)F)CCC1CCN(CC1)Cc1cccc2c1OCO2
• InChI: InChI=1S/C22H24ClFN2O3/c23-18-12-17(5-6-19(18)24)25-21(27)7-4-15-8-10-26(11-9-15)13-16-2-1-3-20-22(16)29-14-28-20/h1-3,5-6,12,15H,4,7-11,13-14H2,(H,25,27)
• InChIKey: JCJZQUDIYGWISS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2H-1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]-N-(3-chloro-4-fluorophenyl)propanamide
• IUPAC传统名: 3-[1-(2H-1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]-N-(3-chloro-4-fluorophenyl)propanamide
• 别名: 3-[1-(1,3-benzodioxol-4-ylmethyl)-4-piperidinyl]-N-(3-chloro-4-fluorophenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.1344595
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6156124
• LogD (pH = 7.4): 3.3782525
• Log P: 4.425205
• 摩尔折射率: 111.2241 cm^3
• 极化性: 42.540176 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.92
• LOG S: -5.16
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6