1-(oxan-4-yl)-N-(2-phenoxyethyl)piperidine-3-carboxamide

• ChemBase编号: 861444
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(CC(C(=O)NCCOc2ccccc2)CCC1)C1CCOCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCOCC1)NCCOc1ccccc1
• InChI: InChI=1S/C19H28N2O3/c22-19(20-10-14-24-18-6-2-1-3-7-18)16-5-4-11-21(15-16)17-8-12-23-13-9-17/h1-3,6-7,16-17H,4-5,8-15H2,(H,20,22)
• InChIKey: CTVKLTVOCUFHRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxan-4-yl)-N-(2-phenoxyethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(oxan-4-yl)-N-(2-phenoxyethyl)piperidine-3-carboxamide
• 别名: N-(2-phenoxyethyl)-1-(tetrahydro-2H-pyran-4-yl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.678114
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0170598
• LogD (pH = 7.4): -1.0926151
• Log P: 1.4411567
• 摩尔折射率: 93.9626 cm^3
• 极化性: 36.914978 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.49
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6