N-({1-[3-(1,2-oxazinan-2-yl)propanoyl]piperidin-3-yl}methyl)-1-phenylmethanesulfonamide

• ChemBase编号: 849276
• 分子式: C20H31N3O4S
• 平均质量: 409.54284
• 单一同位素质量: 409.20352749
• SMILES: S(=O)(=O)(NCC1CN(C(=O)CCN2OCCCC2)CCC1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCCC(C1)CNS(=O)(=O)Cc1ccccc1)CCN1CCCCO1
• InChI: InChI=1S/C20H31N3O4S/c24-20(10-13-23-12-4-5-14-27-23)22-11-6-9-19(16-22)15-21-28(25,26)17-18-7-2-1-3-8-18/h1-3,7-8,19,21H,4-6,9-17H2
• InChIKey: YYSZZOQIQOWAID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.609884
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4676945
• LogD (pH = 7.4): 0.46807545
• Log P: 0.46832055
• 摩尔折射率: 108.7631 cm^3
• 极化性: 43.408897 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.51
• LOG S: -2.58
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7