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

• ChemBase编号: 562728
• 分子式: C20H32N4O4S
• 平均质量: 424.55748
• 单一同位素质量: 424.21442652
• SMILES: S(=O)(=O)(N1CCC(Oc2cc(C(=O)N3CCN(CC3)CC)ccc2)CC1)N(C)C
• Canonical SMILES: CCN1CCN(CC1)C(=O)c1cccc(c1)OC1CCN(CC1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C20H32N4O4S/c1-4-22-12-14-23(15-13-22)20(25)17-6-5-7-19(16-17)28-18-8-10-24(11-9-18)29(26,27)21(2)3/h5-7,16,18H,4,8-15H2,1-3H3
• InChIKey: NZJYEQRHRYOMSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(4-ethylpiperazine-1-carbonyl)phenoxy]-N,N-dimethylpiperidine-1-sulfonamide
• IUPAC传统名: 4-[3-(4-ethylpiperazine-1-carbonyl)phenoxy]-N,N-dimethylpiperidine-1-sulfonamide
• 别名: 4-{3-[(4-ethyl-1-piperazinyl)carbonyl]phenoxy}-N,N-dimethyl-1-piperidinesulfonamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.5504367
• LogD (pH = 7.4): -0.11974048
• Log P: 0.057531517
• 摩尔折射率: 114.0831 cm^3
• 极化性: 44.711613 Å^3
• 极化表面积: 73.4 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: 7
• 质子供体: 0
• Log P: 1.05
• LOG S: -2.98
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 3