4-{4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenoxy}-N,N-dimethylpiperidine-1-sulfonamide

• ChemBase编号: 373822
• 分子式: C22H34N4O4S
• 平均质量: 450.59476
• 单一同位素质量: 450.23007659
• SMILES: S(=O)(=O)(N1CCC(CC1)Oc1ccc(C(=O)N2CCN(CC3CC3)CC2)cc1)N(C)C
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)S(=O)(=O)N(C)C)N1CCN(CC1)CC1CC1
• InChI: InChI=1S/C22H34N4O4S/c1-23(2)31(28,29)26-11-9-21(10-12-26)30-20-7-5-19(6-8-20)22(27)25-15-13-24(14-16-25)17-18-3-4-18/h5-8,18,21H,3-4,9-17H2,1-2H3
• InChIKey: HHNFQBAODAGJIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenoxy}-N,N-dimethylpiperidine-1-sulfonamide
• IUPAC传统名: 4-{4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenoxy}-N,N-dimethylpiperidine-1-sulfonamide
• 别名: 4-(4-{[4-(cyclopropylmethyl)-1-piperazinyl]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): -1.5881763
• LogD (pH = 7.4): 0.079936855
• Log P: 0.48130083
• 摩尔折射率: 121.2765 cm^3
• 极化性: 47.66243 Å^3
• 极化表面积: 73.4 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: 1.37
• LOG S: -3.77
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 5