3-(cyclopropylmethyl)-N-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidine-1-carboxamide

• ChemBase编号: 819399
• 分子式: C18H25FN2O2
• 平均质量: 320.4017032
• 单一同位素质量: 320.19000627
• SMILES: C(=O)(N1CC(CC2CC2)(CO)CCC1)NCc1ccc(F)cc1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)NCc1ccc(cc1)F)CC1CC1
• InChI: InChI=1S/C18H25FN2O2/c19-16-6-4-15(5-7-16)11-20-17(23)21-9-1-8-18(12-21,13-22)10-14-2-3-14/h4-7,14,22H,1-3,8-13H2,(H,20,23)
• InChIKey: FNVBBUCCTAGMNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopropylmethyl)-N-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidine-1-carboxamide
• IUPAC传统名: 3-(cyclopropylmethyl)-N-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidine-1-carboxamide
• 别名: 3-(cyclopropylmethyl)-N-(4-fluorobenzyl)-3-(hydroxymethyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.450671
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.1993682
• LogD (pH = 7.4): 2.1993685
• Log P: 2.1993685
• 摩尔折射率: 87.3965 cm^3
• 极化性: 33.605175 Å^3
• 极化表面积: 52.57 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: 2
• 质子供体: 2
• Log P: 2.53
• LOG S: -3.7
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5