3-[ethyl(pyridin-4-ylmethyl)amino]-N,N-dimethylpiperidine-1-sulfonamide

• ChemBase编号: 566151
• 分子式: C15H26N4O2S
• 平均质量: 326.45754
• 单一同位素质量: 326.17764709
• SMILES: S(=O)(=O)(N1CC(N(Cc2ccncc2)CC)CCC1)N(C)C
• Canonical SMILES: CCN(C1CCCN(C1)S(=O)(=O)N(C)C)Cc1ccncc1
• InChI: InChI=1S/C15H26N4O2S/c1-4-18(12-14-7-9-16-10-8-14)15-6-5-11-19(13-15)22(20,21)17(2)3/h7-10,15H,4-6,11-13H2,1-3H3
• InChIKey: RTGDXGKZOMYRSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[ethyl(pyridin-4-ylmethyl)amino]-N,N-dimethylpiperidine-1-sulfonamide
• IUPAC传统名: 3-[ethyl(pyridin-4-ylmethyl)amino]-N,N-dimethylpiperidine-1-sulfonamide
• 别名: 3-[ethyl(4-pyridinylmethyl)amino]-N,N-dimethyl-1-piperidinesulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9878004
• LogD (pH = 7.4): -0.2656989
• Log P: 0.25121805
• 摩尔折射率: 88.863 cm^3
• 极化性: 35.479084 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.36
• LOG S: -0.67
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3