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

• ChemBase编号: 520867
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: C(=O)(NCCN1CC(c2ccccc2)CCC1)C1CCOCC1
• Canonical SMILES: O=C(C1CCOCC1)NCCN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C19H28N2O2/c22-19(17-8-13-23-14-9-17)20-10-12-21-11-4-7-18(15-21)16-5-2-1-3-6-16/h1-3,5-6,17-18H,4,7-15H2,(H,20,22)
• InChIKey: ROEQVTXYCBSCSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.99521
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.80111736
• LogD (pH = 7.4): 0.9648898
• Log P: 1.982181
• 摩尔折射率: 92.841 cm^3
• 极化性: 36.16159 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.02
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5