N-[3-(dimethylamino)propyl]-1-(5-fluoro-2-methylbenzenesulfonyl)-N-methylpiperidin-3-amine

• ChemBase编号: 639171
• 分子式: C18H30FN3O2S
• 平均质量: 371.5131032
• 单一同位素质量: 371.20427644
• SMILES: S(=O)(=O)(N1CC(N(CCCN(C)C)C)CCC1)c1cc(ccc1C)F
• Canonical SMILES: CN(CCCN(C1CCCN(C1)S(=O)(=O)c1cc(F)ccc1C)C)C
• InChI: InChI=1S/C18H30FN3O2S/c1-15-8-9-16(19)13-18(15)25(23,24)22-12-5-7-17(14-22)21(4)11-6-10-20(2)3/h8-9,13,17H,5-7,10-12,14H2,1-4H3
• InChIKey: DHJSYCXJVONKRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)propyl]-1-(5-fluoro-2-methylbenzenesulfonyl)-N-methylpiperidin-3-amine
• IUPAC传统名: N-[3-(dimethylamino)propyl]-1-(5-fluoro-2-methylbenzenesulfonyl)-N-methylpiperidin-3-amine
• 别名: N-{1-[(5-fluoro-2-methylphenyl)sulfonyl]-3-piperidinyl}-N,N',N'-trimethyl-1,3-propanediamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3844113
• LogD (pH = 7.4): -0.13474365
• Log P: 2.2455654
• 摩尔折射率: 101.3817 cm^3
• 极化性: 39.612854 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.69
• LOG S: -1.53
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5