3-{1-[(4-acetamidophenyl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 445737
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: N1(Cc2ccc(NC(=O)C)cc2)CCC(CCC(=O)NCC2OCCC2)CC1
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C22H33N3O3/c1-17(26)24-20-7-4-19(5-8-20)16-25-12-10-18(11-13-25)6-9-22(27)23-15-21-3-2-14-28-21/h4-5,7-8,18,21H,2-3,6,9-16H2,1H3,(H,23,27)(H,24,26)
• InChIKey: WINVKXZYWFOFDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(4-acetamidophenyl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: 3-{1-[(4-acetamidophenyl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide
• 别名: 3-{1-[4-(acetylamino)benzyl]-4-piperidinyl}-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.340494
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5555737
• LogD (pH = 7.4): -0.013380952
• Log P: 1.6939563
• 摩尔折射率: 111.9953 cm^3
• 极化性: 42.955868 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.78
• LOG S: -3.65
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8