3-(2H-1,3-benzodioxol-5-yl)-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}propanamide

• ChemBase编号: 426486
• 分子式: C21H22F3N3O3
• 平均质量: 421.4128896
• 单一同位素质量: 421.16132624
• SMILES: C(c1cnc(N2CC(NC(=O)CCc3cc4c(OCO4)cc3)CCC2)cc1)(F)(F)F
• Canonical SMILES: O=C(NC1CCCN(C1)c1ccc(cn1)C(F)(F)F)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H22F3N3O3/c22-21(23,24)15-5-7-19(25-11-15)27-9-1-2-16(12-27)26-20(28)8-4-14-3-6-17-18(10-14)30-13-29-17/h3,5-7,10-11,16H,1-2,4,8-9,12-13H2,(H,26,28)
• InChIKey: KKUNUUAZJKQYAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-yl)-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}propanamide
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-yl)-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}propanamide
• 别名: 3-(1,3-benzodioxol-5-yl)-N-{1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.717903
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5374575
• LogD (pH = 7.4): 3.7224865
• Log P: 3.7254925
• 摩尔折射率: 104.3115 cm^3
• 极化性: 38.969948 Å^3
• 极化表面积: 63.69 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: 3.73
• LOG S: -5.99
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5