{1-[(4-methoxypiperidin-1-yl)sulfonyl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol

• ChemBase编号: 747134
• 分子式: C15H28N2O4S
• 平均质量: 332.45882
• 单一同位素质量: 332.17697839
• SMILES: S(=O)(=O)(N1CC(CC=C)(CO)CCC1)N1CCC(CC1)OC
• Canonical SMILES: C=CCC1(CO)CCCN(C1)S(=O)(=O)N1CCC(CC1)OC
• InChI: InChI=1S/C15H28N2O4S/c1-3-7-15(13-18)8-4-9-17(12-15)22(19,20)16-10-5-14(21-2)6-11-16/h3,14,18H,1,4-13H2,2H3
• InChIKey: CDHWPUIBNSXDIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(4-methoxypiperidin-1-yl)sulfonyl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol
• IUPAC传统名: [1-(4-methoxypiperidin-1-ylsulfonyl)-3-(prop-2-en-1-yl)piperidin-3-yl]methanol
• 别名: {3-allyl-1-[(4-methoxy-1-piperidinyl)sulfonyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.059047
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.23769638
• LogD (pH = 7.4): -0.23769559
• Log P: -0.23769556
• 摩尔折射率: 86.9364 cm^3
• 极化性: 34.84272 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.47
• LOG S: -2.53
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4