1-[(3-fluorophenyl)methyl]-N-[2-methyl-2-(pyrrolidin-1-yl)propyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 637768
• 分子式: C21H30FN3O2
• 平均质量: 375.4802032
• 单一同位素质量: 375.23220544
• SMILES: N1(C(=O)CCC(C(=O)NCC(N2CCCC2)(C)C)C1)Cc1cc(F)ccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1cccc(c1)F)NCC(N1CCCC1)(C)C
• InChI: InChI=1S/C21H30FN3O2/c1-21(2,25-10-3-4-11-25)15-23-20(27)17-8-9-19(26)24(14-17)13-16-6-5-7-18(22)12-16/h5-7,12,17H,3-4,8-11,13-15H2,1-2H3,(H,23,27)
• InChIKey: YKDKLVDZZKKGQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-N-[2-methyl-2-(pyrrolidin-1-yl)propyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-N-[2-methyl-2-(pyrrolidin-1-yl)propyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-(3-fluorobenzyl)-N-[2-methyl-2-(1-pyrrolidinyl)propyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.158886
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.326146
• LogD (pH = 7.4): 0.26909912
• Log P: 1.8727896
• 摩尔折射率: 104.0065 cm^3
• 极化性: 40.099773 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 1.63
• LOG S: -3.33
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6