N-{[1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl}-1-(trifluoromethyl)cyclopropane-1-carboxamide

• ChemBase编号: 733340
• 分子式: C17H22F3N3O
• 平均质量: 341.3712896
• 单一同位素质量: 341.171497
• SMILES: C1(C(F)(F)F)(CC1)C(=O)NCC1CN(Cc2ccncc2)CCC1
• Canonical SMILES: O=C(C1(CC1)C(F)(F)F)NCC1CCCN(C1)Cc1ccncc1
• InChI: InChI=1S/C17H22F3N3O/c18-17(19,20)16(5-6-16)15(24)22-10-14-2-1-9-23(12-14)11-13-3-7-21-8-4-13/h3-4,7-8,14H,1-2,5-6,9-12H2,(H,22,24)
• InChIKey: ZXBDBXAWLWZIQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl}-1-(trifluoromethyl)cyclopropane-1-carboxamide
• IUPAC传统名: N-{[1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl}-1-(trifluoromethyl)cyclopropane-1-carboxamide
• 别名: N-{[1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl}-1-(trifluoromethyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 11.352434
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.89903575
• LogD (pH = 7.4): 0.8627783
• Log P: 1.9293896
• 摩尔折射率: 84.8213 cm^3
• 极化性: 32.049686 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 0.62
• LOG S: -0.92
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5