2-(4-{3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl}piperidin-1-yl)acetamide

• ChemBase编号: 592640
• 分子式: C20H28FN3O2
• 平均质量: 361.4536232
• 单一同位素质量: 361.21655537
• SMILES: N1(C(=O)C2CCN(CC(=O)N)CC2)CC(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)N1CCCC(C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H28FN3O2/c21-18-5-3-15(4-6-18)12-16-2-1-9-24(13-16)20(26)17-7-10-23(11-8-17)14-19(22)25/h3-6,16-17H,1-2,7-14H2,(H2,22,25)
• InChIKey: TXKWYODJOASIPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl}piperidin-1-yl)acetamide
• IUPAC传统名: 2-(4-{3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl}piperidin-1-yl)acetamide
• 别名: 2-(4-{[3-(4-fluorobenzyl)-1-piperidinyl]carbonyl}-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.977279
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.21962461
• LogD (pH = 7.4): 1.2869221
• Log P: 1.5111438
• 摩尔折射率: 99.4184 cm^3
• 极化性: 38.26507 Å^3
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.58
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 5