1-(carbamoylmethyl)-N-[4-(2-fluorophenoxy)phenyl]piperidine-4-carboxamide

• ChemBase编号: 505730
• 分子式: C20H22FN3O3
• 平均质量: 371.4053832
• 单一同位素质量: 371.1645198
• SMILES: C(=O)(Nc1ccc(Oc2c(F)cccc2)cc1)C1CCN(CC(=O)N)CC1
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)Nc1ccc(cc1)Oc1ccccc1F
• InChI: InChI=1S/C20H22FN3O3/c21-17-3-1-2-4-18(17)27-16-7-5-15(6-8-16)23-20(26)14-9-11-24(12-10-14)13-19(22)25/h1-8,14H,9-13H2,(H2,22,25)(H,23,26)
• InChIKey: VQGJSJXZLAHHIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-[4-(2-fluorophenoxy)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-[4-(2-fluorophenoxy)phenyl]piperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[4-(2-fluorophenoxy)phenyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.406084
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.17867246
• LogD (pH = 7.4): 1.7415539
• Log P: 2.011612
• 摩尔折射率: 101.0113 cm^3
• 极化性: 38.26991 Å^3
• 极化表面积: 84.66 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: 4
• 质子供体: 2
• Log P: 2.43
• LOG S: -3.98
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 6