N-({1-[3-(morpholin-4-yl)propanoyl]piperidin-3-yl}methyl)-1-phenylmethanesulfonamide

• ChemBase编号: 463992
• 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)CCN2CCOCC2)CCC1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCCC(C1)CNS(=O)(=O)Cc1ccccc1)CCN1CCOCC1
• InChI: InChI=1S/C20H31N3O4S/c24-20(8-10-22-11-13-27-14-12-22)23-9-4-7-19(16-23)15-21-28(25,26)17-18-5-2-1-3-6-18/h1-3,5-6,19,21H,4,7-17H2
• InChIKey: JOVLXEUKERSFSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[3-(morpholin-4-yl)propanoyl]piperidin-3-yl}methyl)-1-phenylmethanesulfonamide
• IUPAC传统名: N-({1-[3-(morpholin-4-yl)propanoyl]piperidin-3-yl}methyl)-1-phenylmethanesulfonamide
• 别名: N-({1-[3-(4-morpholinyl)propanoyl]-3-piperidinyl}methyl)-1-phenylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.61003
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4088659
• LogD (pH = 7.4): 0.042092893
• Log P: 0.2309576
• 摩尔折射率: 109.3444 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: 6
• 质子供体: 1
• Log P: 0.86
• LOG S: -1.84
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7