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

• ChemBase编号: 401307
• 分子式: C19H35N3O2
• 平均质量: 337.5001
• 单一同位素质量: 337.27292738
• SMILES: N1(CC(NC(=O)CCN2OCCCC2)CCC1)CC1CCCCC1
• Canonical SMILES: O=C(NC1CCCN(C1)CC1CCCCC1)CCN1CCCCO1
• InChI: InChI=1S/C19H35N3O2/c23-19(10-13-22-12-4-5-14-24-22)20-18-9-6-11-21(16-18)15-17-7-2-1-3-8-17/h17-18H,1-16H2,(H,20,23)
• InChIKey: HRSUFQPCRLNLTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.996288
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3942928
• LogD (pH = 7.4): 0.019953534
• Log P: 1.9392538
• 摩尔折射率: 96.9595 cm^3
• 极化性: 38.490273 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: 3.88
• LOG S: -2.05
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6