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

• ChemBase编号: 391064
• 分子式: C20H31N3O5S
• 平均质量: 425.54224
• 单一同位素质量: 425.19844211
• SMILES: S(=O)(=O)(N1CCC(Oc2cc(C(=O)N3CC(OC)CCC3)ccc2)CC1)N(C)C
• Canonical SMILES: COC1CCCN(C1)C(=O)c1cccc(c1)OC1CCN(CC1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C20H31N3O5S/c1-21(2)29(25,26)23-12-9-17(10-13-23)28-18-7-4-6-16(14-18)20(24)22-11-5-8-19(15-22)27-3/h4,6-7,14,17,19H,5,8-13,15H2,1-3H3
• InChIKey: FUFZLMWAIYKVHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3-methoxypiperidine-1-carbonyl)phenoxy]-N,N-dimethylpiperidine-1-sulfonamide
• IUPAC传统名: 4-[3-(3-methoxypiperidine-1-carbonyl)phenoxy]-N,N-dimethylpiperidine-1-sulfonamide
• 别名: 4-{3-[(3-methoxy-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): 0.27219155
• LogD (pH = 7.4): 0.27219298
• Log P: 0.272193
• 摩尔折射率: 111.5391 cm^3
• 极化性: 43.90226 Å^3
• 极化表面积: 79.39 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: 0.54
• LOG S: -4.14
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 3