N,N-dimethyl-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidine-1-sulfonamide

• ChemBase编号: 326164
• 分子式: C17H28N4O2S
• 平均质量: 352.49482
• 单一同位素质量: 352.19329716
• SMILES: S(=O)(=O)(N1CC(C2CCN(Cc3cnccc3)CC2)CC1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1CCC(C1)C1CCN(CC1)Cc1cccnc1)C
• InChI: InChI=1S/C17H28N4O2S/c1-19(2)24(22,23)21-11-7-17(14-21)16-5-9-20(10-6-16)13-15-4-3-8-18-12-15/h3-4,8,12,16-17H,5-7,9-11,13-14H2,1-2H3
• InChIKey: DHILNLDVRVQORQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidine-1-sulfonamide
• IUPAC传统名: N,N-dimethyl-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidine-1-sulfonamide
• 别名: N,N-dimethyl-3-[1-(3-pyridinylmethyl)-4-piperidinyl]-1-pyrrolidinesulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.8066714
• LogD (pH = 7.4): -1.0776399
• Log P: 0.15566279
• 摩尔折射率: 96.5712 cm^3
• 极化性: 38.432964 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.6
• LOG S: -3.02
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3