4-[3-(2-ethyl-3-oxopiperazine-1-carbonyl)phenoxy]-N,N-dimethylpiperidine-1-sulfonamide

• ChemBase编号: 477177
• 分子式: C20H30N4O5S
• 平均质量: 438.541
• 单一同位素质量: 438.19369108
• SMILES: S(=O)(=O)(N1CCC(Oc2cc(C(=O)N3C(C(=O)NCC3)CC)ccc2)CC1)N(C)C
• Canonical SMILES: CCC1C(=O)NCCN1C(=O)c1cccc(c1)OC1CCN(CC1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C20H30N4O5S/c1-4-18-19(25)21-10-13-24(18)20(26)15-6-5-7-17(14-15)29-16-8-11-23(12-9-16)30(27,28)22(2)3/h5-7,14,16,18H,4,8-13H2,1-3H3,(H,21,25)
• InChIKey: GXOPKRNZSPKRGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-ethyl-3-oxopiperazine-1-carbonyl)phenoxy]-N,N-dimethylpiperidine-1-sulfonamide
• IUPAC传统名: 4-[3-(2-ethyl-3-oxopiperazine-1-carbonyl)phenoxy]-N,N-dimethylpiperidine-1-sulfonamide
• 别名: 4-{3-[(2-ethyl-3-oxo-1-piperazinyl)carbonyl]phenoxy}-N,N-dimethyl-1-piperidinesulfonamide

理论计算性质

JChem

• Acid pKa: 13.608081
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.33191895
• LogD (pH = 7.4): -0.33191782
• Log P: -0.33191755
• 摩尔折射率: 113.1368 cm^3
• 极化性: 44.4445 Å^3
• 极化表面积: 99.26 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: 1
• Log P: 0.79
• LOG S: -3.16
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 3