N-[(5-{[2-(3-methoxypropyl)piperidin-1-yl]methyl}furan-2-yl)methyl]-N-methylmethanesulfonamide

• ChemBase编号: 394321
• 分子式: C17H30N2O4S
• 平均质量: 358.4961
• 单一同位素质量: 358.19262845
• SMILES: S(=O)(=O)(N(Cc1oc(CN2C(CCCOC)CCCC2)cc1)C)C
• Canonical SMILES: COCCCC1CCCCN1Cc1ccc(o1)CN(S(=O)(=O)C)C
• InChI: InChI=1S/C17H30N2O4S/c1-18(24(3,20)21)13-16-9-10-17(23-16)14-19-11-5-4-7-15(19)8-6-12-22-2/h9-10,15H,4-8,11-14H2,1-3H3
• InChIKey: QYMPGTPGRGJLPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-{[2-(3-methoxypropyl)piperidin-1-yl]methyl}furan-2-yl)methyl]-N-methylmethanesulfonamide
• IUPAC传统名: N-[(5-{[2-(3-methoxypropyl)piperidin-1-yl]methyl}furan-2-yl)methyl]-N-methylmethanesulfonamide
• 别名: N-[(5-{[2-(3-methoxypropyl)-1-piperidinyl]methyl}-2-furyl)methyl]-N-methylmethanesulfonamide

理论计算性质

Provided by Chembridge

• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 0
• Log P: 1.66
• LOG S: -2.22

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2058983
• LogD (pH = 7.4): -0.6159381
• Log P: 0.9987004
• 摩尔折射率: 95.6497 cm^3
• 极化性: 37.95274 Å^3
• 极化表面积: 62.99 Å^2