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

• ChemBase编号: 399957
• 分子式: C19H18F3N3O3
• 平均质量: 393.3597296
• 单一同位素质量: 393.13002611
• SMILES: C(c1cnc(N2CC(NC(=O)c3cc4c(OCO4)cc3)CCC2)cc1)(F)(F)F
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)NC1CCCN(C1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C19H18F3N3O3/c20-19(21,22)13-4-6-17(23-9-13)25-7-1-2-14(10-25)24-18(26)12-3-5-15-16(8-12)28-11-27-15/h3-6,8-9,14H,1-2,7,10-11H2,(H,24,26)
• InChIKey: ZCGJQSWHFNRGGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.700455
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1127238
• LogD (pH = 7.4): 3.2977526
• Log P: 3.3007586
• 摩尔折射率: 95.6591 cm^3
• 极化性: 35.138485 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.58
• LOG S: -5.83
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 3