N-[(1-ethylpyrrolidin-2-yl)methyl]-3-(1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)propanamide

• ChemBase编号: 515553
• 分子式: C23H34F3N3O
• 平均质量: 425.5307696
• 单一同位素质量: 425.26539738
• SMILES: C(c1cc(CN2CCC(CCC(=O)NCC3N(CCC3)CC)CC2)ccc1)(F)(F)F
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H34F3N3O/c1-2-29-12-4-7-21(29)16-27-22(30)9-8-18-10-13-28(14-11-18)17-19-5-3-6-20(15-19)23(24,25)26/h3,5-6,15,18,21H,2,4,7-14,16-17H2,1H3,(H,27,30)
• InChIKey: DZOLDJYSJACEEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-(1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)propanamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-(1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)propanamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-3-{1-[3-(trifluoromethyl)benzyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 16.023714
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9070911
• LogD (pH = 7.4): 1.5242726
• Log P: 3.7565224
• 摩尔折射率: 114.8302 cm^3
• 极化性: 43.54606 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 4.58
• LOG S: -4.16
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7