N-(3-{4-[(pyridin-3-ylmethyl)amino]piperidin-1-yl}phenyl)-3-(trifluoromethyl)benzamide

• ChemBase编号: 412141
• 分子式: C25H25F3N4O
• 平均质量: 454.4874096
• 单一同位素质量: 454.1980461
• SMILES: C(c1cc(C(=O)Nc2cc(N3CCC(NCc4cnccc4)CC3)ccc2)ccc1)(F)(F)F
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)Nc1cccc(c1)N1CCC(CC1)NCc1cccnc1
• InChI: InChI=1S/C25H25F3N4O/c26-25(27,28)20-6-1-5-19(14-20)24(33)31-22-7-2-8-23(15-22)32-12-9-21(10-13-32)30-17-18-4-3-11-29-16-18/h1-8,11,14-16,21,30H,9-10,12-13,17H2,(H,31,33)
• InChIKey: LLRKOPMPYFLATA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{4-[(pyridin-3-ylmethyl)amino]piperidin-1-yl}phenyl)-3-(trifluoromethyl)benzamide
• IUPAC传统名: N-(3-{4-[(pyridin-3-ylmethyl)amino]piperidin-1-yl}phenyl)-3-(trifluoromethyl)benzamide
• 别名: N-(3-{4-[(3-pyridinylmethyl)amino]-1-piperidinyl}phenyl)-3-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.153796
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0579349
• LogD (pH = 7.4): 2.3015404
• Log P: 4.201582
• 摩尔折射率: 124.6059 cm^3
• 极化性: 45.565144 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.93
• LOG S: -6.47
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 6