N-(pyridin-2-ylmethyl)-2-{4-[4-({2-[4-(trifluoromethyl)phenyl]ethyl}amino)piperidin-1-yl]phenyl}acetamide

• ChemBase编号: 560690
• 分子式: C28H31F3N4O
• 平均质量: 496.5671496
• 单一同位素质量: 496.24499629
• SMILES: C(c1ccc(cc1)CCNC1CCN(c2ccc(CC(=O)NCc3ncccc3)cc2)CC1)(F)(F)F
• Canonical SMILES: O=C(Cc1ccc(cc1)N1CCC(CC1)NCCc1ccc(cc1)C(F)(F)F)NCc1ccccn1
• InChI: InChI=1S/C28H31F3N4O/c29-28(30,31)23-8-4-21(5-9-23)12-16-33-24-13-17-35(18-14-24)26-10-6-22(7-11-26)19-27(36)34-20-25-3-1-2-15-32-25/h1-11,15,24,33H,12-14,16-20H2,(H,34,36)
• InChIKey: CGNVXPVPMYGKAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-2-ylmethyl)-2-{4-[4-({2-[4-(trifluoromethyl)phenyl]ethyl}amino)piperidin-1-yl]phenyl}acetamide
• IUPAC传统名: N-(pyridin-2-ylmethyl)-2-{4-[4-({2-[4-(trifluoromethyl)phenyl]ethyl}amino)piperidin-1-yl]phenyl}acetamide
• 别名: N-(2-pyridinylmethyl)-2-{4-[4-({2-[4-(trifluoromethyl)phenyl]ethyl}amino)-1-piperidinyl]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.29488
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0061823
• LogD (pH = 7.4): 1.6439714
• Log P: 4.258785
• 摩尔折射率: 135.9443 cm^3
• 极化性: 51.02527 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.72
• LOG S: -7.43
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 9