N-[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-2-[1-(propan-2-yl)piperidin-4-yl]acetamide

• ChemBase编号: 577022
• 分子式: C22H34FN3O
• 平均质量: 375.5232632
• 单一同位素质量: 375.26859094
• SMILES: c1(C(N2CCCC2)CNC(=O)CC2CCN(CC2)C(C)C)c(F)cccc1
• Canonical SMILES: O=C(CC1CCN(CC1)C(C)C)NCC(c1ccccc1F)N1CCCC1
• InChI: InChI=1S/C22H34FN3O/c1-17(2)25-13-9-18(10-14-25)15-22(27)24-16-21(26-11-5-6-12-26)19-7-3-4-8-20(19)23/h3-4,7-8,17-18,21H,5-6,9-16H2,1-2H3,(H,24,27)
• InChIKey: YFQMRBBEXQFTFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-2-[1-(propan-2-yl)piperidin-4-yl]acetamide
• IUPAC传统名: N-[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-2-(1-isopropylpiperidin-4-yl)acetamide
• 别名: N-[2-(2-fluorophenyl)-2-(1-pyrrolidinyl)ethyl]-2-(1-isopropyl-4-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.427066
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.47495
• LogD (pH = 7.4): 0.6256152
• Log P: 2.9933822
• 摩尔折射率: 108.8907 cm^3
• 极化性: 42.242233 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.38
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7