3-{[1-(oxan-4-yl)piperidin-3-yl]formamido}-N-phenylpropanamide

• ChemBase编号: 724871
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(CC(C(=O)NCCC(=O)Nc2ccccc2)CCC1)C1CCOCC1
• Canonical SMILES: O=C(Nc1ccccc1)CCNC(=O)C1CCCN(C1)C1CCOCC1
• InChI: InChI=1S/C20H29N3O3/c24-19(22-17-6-2-1-3-7-17)8-11-21-20(25)16-5-4-12-23(15-16)18-9-13-26-14-10-18/h1-3,6-7,16,18H,4-5,8-15H2,(H,21,25)(H,22,24)
• InChIKey: HDENSYFCVXSBDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(oxan-4-yl)piperidin-3-yl]formamido}-N-phenylpropanamide
• IUPAC传统名: 3-{[1-(oxan-4-yl)piperidin-3-yl]formamido}-N-phenylpropanamide
• 别名: N-(3-anilino-3-oxopropyl)-1-(tetrahydro-2H-pyran-4-yl)piperidine-3-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.1319
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5118115
• LogD (pH = 7.4): -1.5873667
• Log P: 0.94640505
• 摩尔折射率: 102.4717 cm^3
• 极化性: 39.280422 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 2.62
• LOG S: -4.06
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6