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

• ChemBase编号: 507528
• 分子式: C16H30N2O4S
• 平均质量: 346.4854
• 单一同位素质量: 346.19262845
• SMILES: S(=O)(=O)(N1CC(CC=C)(CO)CCC1)N1CCC(CC1)COC
• Canonical SMILES: COCC1CCN(CC1)S(=O)(=O)N1CCCC(C1)(CO)CC=C
• InChI: InChI=1S/C16H30N2O4S/c1-3-7-16(14-19)8-4-9-18(13-16)23(20,21)17-10-5-15(6-11-17)12-22-2/h3,15,19H,1,4-14H2,2H3
• InChIKey: LZOJYSBSXNIHKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[4-(methoxymethyl)piperidin-1-yl]sulfonyl}-3-(prop-2-en-1-yl)piperidin-3-yl)methanol
• IUPAC传统名: {1-[4-(methoxymethyl)piperidin-1-ylsulfonyl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol
• 别名: (3-allyl-1-{[4-(methoxymethyl)-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): 0.22290435
• LogD (pH = 7.4): 0.22290516
• Log P: 0.22290519
• 摩尔折射率: 91.7544 cm^3
• 极化性: 36.677177 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.19
• LOG S: -2.87
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5