N,N-dimethyl-3-{[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]sulfonyl}benzamide

• ChemBase编号: 727594
• 分子式: C19H29N3O3S
• 平均质量: 379.51686
• 单一同位素质量: 379.1929628
• SMILES: S(=O)(=O)(N1C(CN2CCCC2)CCCC1)c1cc(C(=O)N(C)C)ccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)S(=O)(=O)N1CCCCC1CN1CCCC1)C
• InChI: InChI=1S/C19H29N3O3S/c1-20(2)19(23)16-8-7-10-18(14-16)26(24,25)22-13-4-3-9-17(22)15-21-11-5-6-12-21/h7-8,10,14,17H,3-6,9,11-13,15H2,1-2H3
• InChIKey: OBCGOFMPCDYYPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-{[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]sulfonyl}benzamide
• IUPAC传统名: N,N-dimethyl-3-[2-(pyrrolidin-1-ylmethyl)piperidin-1-ylsulfonyl]benzamide
• 别名: N,N-dimethyl-3-{[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]sulfonyl}benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9899023
• LogD (pH = 7.4): 0.7841863
• Log P: 1.6591964
• 摩尔折射率: 104.2534 cm^3
• 极化性: 40.61031 Å^3
• 极化表面积: 60.93 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: 4
• 质子供体: 0
• Log P: 1.54
• LOG S: -3.28
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4