N-methyl-N-(2-{[3-(3-methylpiperidin-1-yl)-3-oxopropyl]amino}ethyl)methanesulfonamide

• ChemBase编号: 688415
• 分子式: C13H27N3O3S
• 平均质量: 305.43678
• 单一同位素质量: 305.17731274
• SMILES: S(=O)(=O)(N(CCNCCC(=O)N1CC(CCC1)C)C)C
• Canonical SMILES: CC1CCCN(C1)C(=O)CCNCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C13H27N3O3S/c1-12-5-4-9-16(11-12)13(17)6-7-14-8-10-15(2)20(3,18)19/h12,14H,4-11H2,1-3H3
• InChIKey: TWARHXJCVNWCIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(2-{[3-(3-methylpiperidin-1-yl)-3-oxopropyl]amino}ethyl)methanesulfonamide
• IUPAC传统名: N-methyl-N-(2-{[3-(3-methylpiperidin-1-yl)-3-oxopropyl]amino}ethyl)methanesulfonamide
• 别名: N-methyl-N-(2-{[3-(3-methylpiperidin-1-yl)-3-oxopropyl]amino}ethyl)methanesulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.6767452
• LogD (pH = 7.4): -1.9992884
• Log P: -0.8815563
• 摩尔折射率: 79.5979 cm^3
• 极化性: 32.026817 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.12
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6