methyl 3-(3-{[(dimethylsulfamoyl)amino]methyl}piperidine-1-carbonyl)benzoate

• ChemBase编号: 712926
• 分子式: C17H25N3O5S
• 平均质量: 383.4625
• 单一同位素质量: 383.15149192
• SMILES: S(=O)(=O)(NCC1CN(C(=O)c2cc(C(=O)OC)ccc2)CCC1)N(C)C
• Canonical SMILES: COC(=O)c1cccc(c1)C(=O)N1CCCC(C1)CNS(=O)(=O)N(C)C
• InChI: InChI=1S/C17H25N3O5S/c1-19(2)26(23,24)18-11-13-6-5-9-20(12-13)16(21)14-7-4-8-15(10-14)17(22)25-3/h4,7-8,10,13,18H,5-6,9,11-12H2,1-3H3
• InChIKey: UCEWRDQGUDBUMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(3-{[(dimethylsulfamoyl)amino]methyl}piperidine-1-carbonyl)benzoate
• IUPAC传统名: methyl 3-(3-{[(dimethylsulfamoyl)amino]methyl}piperidine-1-carbonyl)benzoate
• 别名: methyl 3-{[3-({[(dimethylamino)sulfonyl]amino}methyl)-1-piperidinyl]carbonyl}benzoate

理论计算性质

JChem

• Acid pKa: 11.463841
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.29323155
• LogD (pH = 7.4): 0.29320037
• Log P: 0.29323363
• 摩尔折射率: 98.669 cm^3
• 极化性: 38.499363 Å^3
• 极化表面积: 96.02 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: 7
• 质子供体: 1
• Log P: 0.19
• LOG S: -4.78
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 4