N-[3-(4-{[2-(furan-2-yl)ethyl]amino}piperidin-1-yl)phenyl]-3-(trifluoromethyl)benzamide

• ChemBase编号: 661423
• 分子式: C25H26F3N3O2
• 平均质量: 457.4880496
• 单一同位素质量: 457.19771175
• SMILES: C(c1cc(C(=O)Nc2cc(N3CCC(CC3)NCCc3occc3)ccc2)ccc1)(F)(F)F
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)Nc1cccc(c1)N1CCC(CC1)NCCc1ccco1
• InChI: InChI=1S/C25H26F3N3O2/c26-25(27,28)19-5-1-4-18(16-19)24(32)30-21-6-2-7-22(17-21)31-13-10-20(11-14-31)29-12-9-23-8-3-15-33-23/h1-8,15-17,20,29H,9-14H2,(H,30,32)
• InChIKey: DDFXDTDBXNVUCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-{[2-(furan-2-yl)ethyl]amino}piperidin-1-yl)phenyl]-3-(trifluoromethyl)benzamide
• IUPAC传统名: N-[3-(4-{[2-(furan-2-yl)ethyl]amino}piperidin-1-yl)phenyl]-3-(trifluoromethyl)benzamide
• 别名: N-[3-(4-{[2-(2-furyl)ethyl]amino}-1-piperidinyl)phenyl]-3-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.153807
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3377492
• LogD (pH = 7.4): 2.2638113
• Log P: 4.5394607
• 摩尔折射率: 124.0191 cm^3
• 极化性: 45.132294 Å^3
• 极化表面积: 57.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.68
• LOG S: -6.69
• 极化表面积: 57.51 Å^2
• 可自由旋转的化学键: 7