4-{4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]phenoxy}-N,N-dimethylpiperidine-1-sulfonamide

• ChemBase编号: 708073
• 分子式: C20H31N3O5S
• 平均质量: 425.54224
• 单一同位素质量: 425.19844211
• SMILES: S(=O)(=O)(N1CCC(CC1)Oc1ccc(C(=O)N2C[C@@H](O[C@@H](C2)C)C)cc1)N(C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1ccc(cc1)OC1CCN(CC1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C20H31N3O5S/c1-15-13-22(14-16(2)27-15)20(24)17-5-7-18(8-6-17)28-19-9-11-23(12-10-19)29(25,26)21(3)4/h5-8,15-16,19H,9-14H2,1-4H3/t15-,16+
• InChIKey: PTYZHLJOARONKX-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]phenoxy}-N,N-dimethylpiperidine-1-sulfonamide
• IUPAC传统名: 4-{4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]phenoxy}-N,N-dimethylpiperidine-1-sulfonamide
• 别名: 4-(4-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]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): 0.46825206
• LogD (pH = 7.4): 0.46825355
• Log P: 0.46825358
• 摩尔折射率: 111.1965 cm^3
• 极化性: 43.901653 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.99
• LOG S: -4.25
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 3