methyl 2-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]piperidine-1-carboxylate

• ChemBase编号: 471961
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: N1(C(C(=O)N2CCC(CC2)OCc2cnccc2)CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)N1CCCCC1C(=O)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C19H27N3O4/c1-25-19(24)22-10-3-2-6-17(22)18(23)21-11-7-16(8-12-21)26-14-15-5-4-9-20-13-15/h4-5,9,13,16-17H,2-3,6-8,10-12,14H2,1H3
• InChIKey: XGXUYRWJOSANNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]piperidine-1-carboxylate
• IUPAC传统名: methyl 2-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]piperidine-1-carboxylate
• 别名: methyl 2-{[4-(3-pyridinylmethoxy)-1-piperidinyl]carbonyl}-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 18.986616
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.62490785
• LogD (pH = 7.4): 0.6842316
• Log P: 0.685057
• 摩尔折射率: 96.4016 cm^3
• 极化性: 37.5896 Å^3
• 极化表面积: 71.97 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: 5
• 质子供体: 0
• Log P: 0.65
• LOG S: -1.09
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 5