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

• ChemBase编号: 627158
• 分子式: C18H26FN3O2
• 平均质量: 335.4163432
• 单一同位素质量: 335.20090531
• SMILES: C1(C(=O)NCCNC(=O)c2ccc(cc2)F)(CN(CCC1)CC)C
• Canonical SMILES: CCN1CCCC(C1)(C)C(=O)NCCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C18H26FN3O2/c1-3-22-12-4-9-18(2,13-22)17(24)21-11-10-20-16(23)14-5-7-15(19)8-6-14/h5-8H,3-4,9-13H2,1-2H3,(H,20,23)(H,21,24)
• InChIKey: UNXAFXJCAZMWQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.525453
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6630908
• LogD (pH = 7.4): -0.5575961
• Log P: 1.7674824
• 摩尔折射率: 92.465 cm^3
• 极化性: 35.10138 Å^3
• 极化表面积: 61.44 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: 2.34
• LOG S: -3.64
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6