N-[1-(cyclohexylmethyl)piperidin-3-yl]-3-(1,2-oxazolidin-2-yl)propanamide

• ChemBase编号: 439467
• 分子式: C18H33N3O2
• 平均质量: 323.47352
• 单一同位素质量: 323.25727731
• SMILES: N1(CC(NC(=O)CCN2OCCC2)CCC1)CC1CCCCC1
• Canonical SMILES: O=C(NC1CCCN(C1)CC1CCCCC1)CCN1CCCO1
• InChI: InChI=1S/C18H33N3O2/c22-18(9-12-21-11-5-13-23-21)19-17-8-4-10-20(15-17)14-16-6-2-1-3-7-16/h16-17H,1-15H2,(H,19,22)
• InChIKey: CHLSCBLMOXZIJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylmethyl)piperidin-3-yl]-3-(1,2-oxazolidin-2-yl)propanamide
• IUPAC传统名: N-[1-(cyclohexylmethyl)piperidin-3-yl]-3-(1,2-oxazolidin-2-yl)propanamide
• 别名: N-[1-(cyclohexylmethyl)-3-piperidinyl]-3-(2-isoxazolidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.96804
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.911211
• LogD (pH = 7.4): -0.49740347
• Log P: 1.4218911
• 摩尔折射率: 92.3149 cm^3
• 极化性: 36.64871 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 3.32
• LOG S: -1.49
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6