1-[1-(furan-2-carbonyl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide

• ChemBase编号: 825787
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCCOC)CCC2)CC1)c1occc1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C19H29N3O4/c1-25-13-8-20-18(23)15-4-2-9-22(14-15)16-6-10-21(11-7-16)19(24)17-5-3-12-26-17/h3,5,12,15-16H,2,4,6-11,13-14H2,1H3,(H,20,23)
• InChIKey: QLPIPRQVTDDCPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(furan-2-carbonyl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(furan-2-carbonyl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
• 别名: 1'-(2-furoyl)-N-(2-methoxyethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.530777
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4042475
• LogD (pH = 7.4): -2.0536242
• Log P: -0.04293294
• 摩尔折射率: 98.7621 cm^3
• 极化性: 37.828396 Å^3
• 极化表面积: 75.02 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: 5
• 质子供体: 1
• Log P: 0.43
• LOG S: -2.22
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 6