methyl 2-[4-(pyridin-4-yl)piperidine-1-carbonyl]piperidine-1-carboxylate

• ChemBase编号: 715206
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: N1(C(C(=O)N2CCC(CC2)c2ccncc2)CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)N1CCCCC1C(=O)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C18H25N3O3/c1-24-18(23)21-11-3-2-4-16(21)17(22)20-12-7-15(8-13-20)14-5-9-19-10-6-14/h5-6,9-10,15-16H,2-4,7-8,11-13H2,1H3
• InChIKey: FNAQKHYDMLEYLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[4-(pyridin-4-yl)piperidine-1-carbonyl]piperidine-1-carboxylate
• IUPAC传统名: methyl 2-[4-(pyridin-4-yl)piperidine-1-carbonyl]piperidine-1-carboxylate
• 别名: methyl 2-{[4-(4-pyridinyl)-1-piperidinyl]carbonyl}-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 18.988108
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1554456
• LogD (pH = 7.4): 1.2688711
• Log P: 1.270587
• 摩尔折射率: 90.0991 cm^3
• 极化性: 35.039455 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.96
• LOG S: -1.14
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3