N,N-dimethyl-4-[4-(thiomorpholine-4-carbonyl)phenoxy]piperidine-1-sulfonamide

• ChemBase编号: 507648
• 分子式: C18H27N3O4S2
• 平均质量: 413.55468
• 单一同位素质量: 413.14429836
• SMILES: S(=O)(=O)(N1CCC(CC1)Oc1ccc(C(=O)N2CCSCC2)cc1)N(C)C
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)S(=O)(=O)N(C)C)N1CCSCC1
• InChI: InChI=1S/C18H27N3O4S2/c1-19(2)27(23,24)21-9-7-17(8-10-21)25-16-5-3-15(4-6-16)18(22)20-11-13-26-14-12-20/h3-6,17H,7-14H2,1-2H3
• InChIKey: OIXSMWJZXAFMFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-[4-(thiomorpholine-4-carbonyl)phenoxy]piperidine-1-sulfonamide
• IUPAC传统名: N,N-dimethyl-4-[4-(thiomorpholine-4-carbonyl)phenoxy]piperidine-1-sulfonamide
• 别名: N,N-dimethyl-4-[4-(4-thiomorpholinylcarbonyl)phenoxy]-1-piperidinesulfonamide

理论计算性质

JChem

• 极化性: 42.57885 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
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.21476127
• LogD (pH = 7.4): 0.21476273
• Log P: 0.21476275
• 摩尔折射率: 108.6445 cm^3

Provided by Chembridge

• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 0
• Log P: 0.69
• LOG S: -4.45