N-[2-(4-methylpiperidin-1-yl)ethyl]-1-(oxolane-2-carbonyl)piperidine-4-carboxamide

• ChemBase编号: 362894
• 分子式: C19H33N3O3
• 平均质量: 351.48362
• 单一同位素质量: 351.25219193
• SMILES: C(=O)(N1CCC(C(=O)NCCN2CCC(CC2)C)CC1)C1OCCC1
• Canonical SMILES: CC1CCN(CC1)CCNC(=O)C1CCN(CC1)C(=O)C1CCCO1
• InChI: InChI=1S/C19H33N3O3/c1-15-4-9-21(10-5-15)13-8-20-18(23)16-6-11-22(12-7-16)19(24)17-3-2-14-25-17/h15-17H,2-14H2,1H3,(H,20,23)
• InChIKey: KEUBVEKOLOEGGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methylpiperidin-1-yl)ethyl]-1-(oxolane-2-carbonyl)piperidine-4-carboxamide
• IUPAC传统名: N-[2-(4-methylpiperidin-1-yl)ethyl]-1-(oxolane-2-carbonyl)piperidine-4-carboxamide
• 别名: N-[2-(4-methylpiperidin-1-yl)ethyl]-1-(tetrahydrofuran-2-ylcarbonyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.882341
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3413572
• LogD (pH = 7.4): -0.5848153
• Log P: 0.50656986
• 摩尔折射率: 97.8095 cm^3
• 极化性: 38.18652 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 0.3
• LOG S: -3.33
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5