4-(piperidin-1-ylmethyl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]benzamide

• ChemBase编号: 663779
• 分子式: C20H22F3N3O
• 平均质量: 377.4033896
• 单一同位素质量: 377.171497
• SMILES: N(C(=O)c1ccc(CN2CCCCC2)cc1)C(C(F)(F)F)c1cnccc1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCCC1)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C20H22F3N3O/c21-20(22,23)18(17-5-4-10-24-13-17)25-19(27)16-8-6-15(7-9-16)14-26-11-2-1-3-12-26/h4-10,13,18H,1-3,11-12,14H2,(H,25,27)
• InChIKey: NBLIRUWQCWVYHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(piperidin-1-ylmethyl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]benzamide
• IUPAC传统名: 4-(piperidin-1-ylmethyl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]benzamide
• 别名: 4-(1-piperidinylmethyl)-N-[2,2,2-trifluoro-1-(3-pyridinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.803633
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.12691715
• LogD (pH = 7.4): 1.8047954
• Log P: 3.360989
• 摩尔折射率: 98.2938 cm^3
• 极化性: 36.555336 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: 3.26
• LOG S: -3.44
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6