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

• ChemBase编号: 399921
• 分子式: C21H34N4O4S
• 平均质量: 438.58406
• 单一同位素质量: 438.23007659
• SMILES: S(=O)(=O)(N1CCC(CC1)Oc1ccc(C(=O)N2CCN(CC2)CCC)cc1)N(C)C
• Canonical SMILES: CCCN1CCN(CC1)C(=O)c1ccc(cc1)OC1CCN(CC1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C21H34N4O4S/c1-4-11-23-14-16-24(17-15-23)21(26)18-5-7-19(8-6-18)29-20-9-12-25(13-10-20)30(27,28)22(2)3/h5-8,20H,4,9-17H2,1-3H3
• InChIKey: DFFAWTGPJOVDFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-[4-(4-propylpiperazine-1-carbonyl)phenoxy]piperidine-1-sulfonamide
• IUPAC传统名: N,N-dimethyl-4-[4-(4-propylpiperazine-1-carbonyl)phenoxy]piperidine-1-sulfonamide
• 别名: N,N-dimethyl-4-{4-[(4-propyl-1-piperazinyl)carbonyl]phenoxy}-1-piperidinesulfonamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.3464192
• LogD (pH = 7.4): 0.26235253
• Log P: 0.5800539
• 摩尔折射率: 118.6071 cm^3
• 极化性: 46.547092 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: 1.57
• LOG S: -3.16
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 3