3-[4-(2-{[(4-fluorophenyl)methyl]carbamoyl}ethyl)piperidine-1-carbonyl]piperidine-1-carboxamide

• ChemBase编号: 479085
• 分子式: C22H31FN4O3
• 平均质量: 418.5049432
• 单一同位素质量: 418.23801909
• SMILES: C(=O)(C1CN(C(=O)N)CCC1)N1CCC(CC1)CCC(=O)NCc1ccc(F)cc1
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCC1CCN(CC1)C(=O)C1CCCN(C1)C(=O)N
• InChI: InChI=1S/C22H31FN4O3/c23-19-6-3-17(4-7-19)14-25-20(28)8-5-16-9-12-26(13-10-16)21(29)18-2-1-11-27(15-18)22(24)30/h3-4,6-7,16,18H,1-2,5,8-15H2,(H2,24,30)(H,25,28)
• InChIKey: OSOYVGSKOACUAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2-{[(4-fluorophenyl)methyl]carbamoyl}ethyl)piperidine-1-carbonyl]piperidine-1-carboxamide
• IUPAC传统名: 3-[4-(2-{[(4-fluorophenyl)methyl]carbamoyl}ethyl)piperidine-1-carbonyl]piperidine-1-carboxamide
• 别名: 3-[(4-{3-[(4-fluorobenzyl)amino]-3-oxopropyl}-1-piperidinyl)carbonyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.788454
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9431344
• LogD (pH = 7.4): 0.94313514
• Log P: 0.9431352
• 摩尔折射率: 111.8854 cm^3
• 极化性: 42.811073 Å^3
• 极化表面积: 95.74 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: 0.41
• LOG S: -3.55
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 6