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

• ChemBase编号: 657134
• 分子式: C27H29F3N4O
• 平均质量: 482.5405696
• 单一同位素质量: 482.22934623
• SMILES: C(c1cc(C(=O)Nc2cc(N3CCC(CC3)NCCCc3ccncc3)ccc2)ccc1)(F)(F)F
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)Nc1cccc(c1)N1CCC(CC1)NCCCc1ccncc1
• InChI: InChI=1S/C27H29F3N4O/c28-27(29,30)22-6-1-5-21(18-22)26(35)33-24-7-2-8-25(19-24)34-16-11-23(12-17-34)32-13-3-4-20-9-14-31-15-10-20/h1-2,5-10,14-15,18-19,23,32H,3-4,11-13,16-17H2,(H,33,35)
• InChIKey: BSSOZLKXGAAQEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.153846
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3696095
• LogD (pH = 7.4): 2.21754
• Log P: 4.9348116
• 摩尔折射率: 133.9619 cm^3
• 极化性: 49.159218 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.38
• LOG S: -7.27
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 8