4-[3-(azepane-1-carbonyl)phenoxy]-N,N-dimethylpiperidine-1-sulfonamide

• ChemBase编号: 574970
• 分子式: C20H31N3O4S
• 平均质量: 409.54284
• 单一同位素质量: 409.20352749
• SMILES: S(=O)(=O)(N1CCC(Oc2cc(C(=O)N3CCCCCC3)ccc2)CC1)N(C)C
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)S(=O)(=O)N(C)C)N1CCCCCC1
• InChI: InChI=1S/C20H31N3O4S/c1-21(2)28(25,26)23-14-10-18(11-15-23)27-19-9-7-8-17(16-19)20(24)22-12-5-3-4-6-13-22/h7-9,16,18H,3-6,10-15H2,1-2H3
• InChIKey: SJQWBUFMNJCVMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(azepane-1-carbonyl)phenoxy]-N,N-dimethylpiperidine-1-sulfonamide
• IUPAC传统名: 4-[3-(azepane-1-carbonyl)phenoxy]-N,N-dimethylpiperidine-1-sulfonamide
• 别名: 4-[3-(1-azepanylcarbonyl)phenoxy]-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): 1.1485373
• LogD (pH = 7.4): 1.1485387
• Log P: 1.1485388
• 摩尔折射率: 110.0274 cm^3
• 极化性: 43.182392 Å^3
• 极化表面积: 70.16 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: 1.54
• LOG S: -4.67
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 3