N-{2-[1-({5-[(N-methylmethanesulfonamido)methyl]furan-2-yl}methyl)piperidin-2-yl]ethyl}acetamide

• ChemBase编号: 833625
• 分子式: C17H29N3O4S
• 平均质量: 371.49486
• 单一同位素质量: 371.18787742
• SMILES: S(=O)(=O)(N(Cc1oc(CN2C(CCNC(=O)C)CCCC2)cc1)C)C
• Canonical SMILES: CC(=O)NCCC1CCCCN1Cc1ccc(o1)CN(S(=O)(=O)C)C
• InChI: InChI=1S/C17H29N3O4S/c1-14(21)18-10-9-15-6-4-5-11-20(15)13-17-8-7-16(24-17)12-19(2)25(3,22)23/h7-8,15H,4-6,9-13H2,1-3H3,(H,18,21)
• InChIKey: UNZWHBBPNAKSHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[1-({5-[(N-methylmethanesulfonamido)methyl]furan-2-yl}methyl)piperidin-2-yl]ethyl}acetamide
• IUPAC传统名: N-{2-[1-({5-[(N-methylmethanesulfonamido)methyl]furan-2-yl}methyl)piperidin-2-yl]ethyl}acetamide
• 别名: N-(2-{1-[(5-{[methyl(methylsulfonyl)amino]methyl}-2-furyl)methyl]-2-piperidinyl}ethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.52312
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.328117
• LogD (pH = 7.4): -1.5774852
• Log P: -0.449824
• 摩尔折射率: 97.3552 cm^3
• 极化性: 38.49061 Å^3
• 极化表面积: 82.86 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: 0.29
• LOG S: -3.47
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 7