N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]oxane-4-carboxamide

• ChemBase编号: 473470
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: N1(C(CNC(=O)C2CCOCC2)c2cnccc2)CCCCC1
• Canonical SMILES: O=C(C1CCOCC1)NCC(c1cccnc1)N1CCCCC1
• InChI: InChI=1S/C18H27N3O2/c22-18(15-6-11-23-12-7-15)20-14-17(16-5-4-8-19-13-16)21-9-2-1-3-10-21/h4-5,8,13,15,17H,1-3,6-7,9-12,14H2,(H,20,22)
• InChIKey: XLXXOBRVRFBPAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]oxane-4-carboxamide
• IUPAC传统名: N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]oxane-4-carboxamide
• 别名: N-(2-piperidin-1-yl-2-pyridin-3-ylethyl)tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.583609
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1519036
• LogD (pH = 7.4): 0.5594763
• Log P: 1.0499719
• 摩尔折射率: 90.4003 cm^3
• 极化性: 35.334553 Å^3
• 极化表面积: 54.46 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: 0.29
• LOG S: -1.77
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5