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

• ChemBase编号: 385070
• 分子式: C20H35N3O4
• 平均质量: 381.5096
• 单一同位素质量: 381.26275662
• SMILES: N1(C(=O)CCN2OCCCC2)CCC(CC1)CCC(=O)NCC1OCCC1
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)C(=O)CCN1CCCCO1
• InChI: InChI=1S/C20H35N3O4/c24-19(21-16-18-4-3-14-26-18)6-5-17-7-11-22(12-8-17)20(25)9-13-23-10-1-2-15-27-23/h17-18H,1-16H2,(H,21,24)
• InChIKey: GDBRERCZNRVJTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.718669
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.105417654
• LogD (pH = 7.4): 0.106032945
• Log P: 0.1060408
• 摩尔折射率: 103.4125 cm^3
• 极化性: 40.73655 Å^3
• 极化表面积: 71.11 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: 1
• Log P: 1.03
• LOG S: -2.03
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8