(2S)-1-(1-{3-[3-(trifluoromethyl)benzamido]phenyl}piperidin-4-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 843562
• 分子式: C24H27F3N4O2
• 平均质量: 460.4919896
• 单一同位素质量: 460.20861078
• SMILES: N1([C@H](C(=O)N)CCC1)C1CCN(c2cc(NC(=O)c3cc(C(F)(F)F)ccc3)ccc2)CC1
• Canonical SMILES: NC(=O)[C@@H]1CCCN1C1CCN(CC1)c1cccc(c1)NC(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H27F3N4O2/c25-24(26,27)17-5-1-4-16(14-17)23(33)29-18-6-2-7-20(15-18)30-12-9-19(10-13-30)31-11-3-8-21(31)22(28)32/h1-2,4-7,14-15,19,21H,3,8-13H2,(H2,28,32)(H,29,33)/t21-/m0/s1
• InChIKey: BZTZHPMAUDUDMV-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-(1-{3-[3-(trifluoromethyl)benzamido]phenyl}piperidin-4-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-(1-{3-[3-(trifluoromethyl)benzamido]phenyl}piperidin-4-yl)pyrrolidine-2-carboxamide
• 别名: 1-[1-(3-{[3-(trifluoromethyl)benzoyl]amino}phenyl)-4-piperidinyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.14916
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.50009185
• LogD (pH = 7.4): 2.2546306
• Log P: 3.3666236
• 摩尔折射率: 122.638 cm^3
• 极化性: 44.79366 Å^3
• 极化表面积: 78.67 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: 2
• Log P: 3.44
• LOG S: -4.76
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5