4-{4-[3-(methoxymethyl)piperidine-1-carbonyl]phenoxy}-N,N-dimethylpiperidine-1-sulfonamide

• ChemBase编号: 531911
• 分子式: C21H33N3O5S
• 平均质量: 439.56882
• 单一同位素质量: 439.21409217
• SMILES: S(=O)(=O)(N1CCC(CC1)Oc1ccc(C(=O)N2CC(COC)CCC2)cc1)N(C)C
• Canonical SMILES: COCC1CCCN(C1)C(=O)c1ccc(cc1)OC1CCN(CC1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C21H33N3O5S/c1-22(2)30(26,27)24-13-10-20(11-14-24)29-19-8-6-18(7-9-19)21(25)23-12-4-5-17(15-23)16-28-3/h6-9,17,20H,4-5,10-16H2,1-3H3
• InChIKey: CGKIEFIOQXBLLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[3-(methoxymethyl)piperidine-1-carbonyl]phenoxy}-N,N-dimethylpiperidine-1-sulfonamide
• IUPAC传统名: 4-{4-[3-(methoxymethyl)piperidine-1-carbonyl]phenoxy}-N,N-dimethylpiperidine-1-sulfonamide
• 别名: 4-(4-{[3-(methoxymethyl)-1-piperidinyl]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): 0.316946
• LogD (pH = 7.4): 0.31694755
• Log P: 0.31694755
• 摩尔折射率: 116.4791 cm^3
• 极化性: 45.735294 Å^3
• 极化表面积: 79.39 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: 0
• Log P: 0.09
• LOG S: -4.58
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 4