N-(3-methylphenyl)-3-{1-[3-(1,2-oxazinan-2-yl)propanoyl]piperidin-4-yl}propanamide

• ChemBase编号: 476696
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: N1(C(=O)CCN2OCCCC2)CCC(CC1)CCC(=O)Nc1cc(ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1)C)CCC1CCN(CC1)C(=O)CCN1CCCCO1
• InChI: InChI=1S/C22H33N3O3/c1-18-5-4-6-20(17-18)23-21(26)8-7-19-9-13-24(14-10-19)22(27)11-15-25-12-2-3-16-28-25/h4-6,17,19H,2-3,7-16H2,1H3,(H,23,26)
• InChIKey: ZBKVMNXZMTVZOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methylphenyl)-3-{1-[3-(1,2-oxazinan-2-yl)propanoyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-(3-methylphenyl)-3-{1-[3-(1,2-oxazinan-2-yl)propanoyl]piperidin-4-yl}propanamide
• 别名: N-(3-methylphenyl)-3-{1-[3-(1,2-oxazinan-2-yl)propanoyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• LogD (pH = 5.5): 2.2178185
• LogD (pH = 7.4): 2.2184336
• Log P: 2.2184415
• 摩尔折射率: 111.7574 cm^3
• 极化性: 42.883877 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.218746
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: 2.92
• LOG S: -3.86
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1