N-{2-[(1-cyclopentyl-6-oxopiperidin-3-yl)formamido]ethyl}-4-fluorobenzamide

• ChemBase编号: 562623
• 分子式: C20H26FN3O3
• 平均质量: 375.4371432
• 单一同位素质量: 375.19581993
• SMILES: N1(CC(C(=O)NCCNC(=O)c2ccc(cc2)F)CCC1=O)C1CCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)NCCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C20H26FN3O3/c21-16-8-5-14(6-9-16)19(26)22-11-12-23-20(27)15-7-10-18(25)24(13-15)17-3-1-2-4-17/h5-6,8-9,15,17H,1-4,7,10-13H2,(H,22,26)(H,23,27)
• InChIKey: ULFSNXQEADMTLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-cyclopentyl-6-oxopiperidin-3-yl)formamido]ethyl}-4-fluorobenzamide
• IUPAC传统名: N-{2-[(1-cyclopentyl-6-oxopiperidin-3-yl)formamido]ethyl}-4-fluorobenzamide
• 别名: 1-cyclopentyl-N-{2-[(4-fluorobenzoyl)amino]ethyl}-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.496506
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2574613
• LogD (pH = 7.4): 1.2574619
• Log P: 1.2574619
• 摩尔折射率: 99.2541 cm^3
• 极化性: 37.78709 Å^3
• 极化表面积: 78.51 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: 1.74
• LOG S: -3.42
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6