N-methyl-N-[(5-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl}furan-2-yl)methyl]methanesulfonamide

• ChemBase编号: 689855
• 分子式: C17H29N3O3S
• 平均质量: 355.49546
• 单一同位素质量: 355.1929628
• SMILES: S(=O)(=O)(N(Cc1oc(cc1)CN1CC(N2C(C)CCCC2)C1)C)C
• Canonical SMILES: CC1CCCCN1C1CN(C1)Cc1ccc(o1)CN(S(=O)(=O)C)C
• InChI: InChI=1S/C17H29N3O3S/c1-14-6-4-5-9-20(14)15-10-19(11-15)13-17-8-7-16(23-17)12-18(2)24(3,21)22/h7-8,14-15H,4-6,9-13H2,1-3H3
• InChIKey: OCHIZKOBURLQEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl}furan-2-yl)methyl]methanesulfonamide
• IUPAC传统名: N-methyl-N-[(5-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl}furan-2-yl)methyl]methanesulfonamide
• 别名: N-methyl-N-[(5-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl}-2-furyl)methyl]methanesulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1658967
• LogD (pH = 7.4): -0.41940668
• Log P: 0.7320481
• 摩尔折射率: 95.5651 cm^3
• 极化性: 38.046562 Å^3
• 极化表面积: 57.0 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: 5
• 质子供体: 0
• Log P: 0.89
• LOG S: -1.54
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 5