N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-N-methylpiperidin-3-amine

• ChemBase编号: 839081
• 分子式: C21H32N4O4S
• 平均质量: 436.56818
• 单一同位素质量: 436.21442652
• SMILES: S(=O)(=O)(c1c([nH]nc1C)C)N1CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1ccc(cc1OC)CCN(C1CCCN(C1)S(=O)(=O)c1c(C)n[nH]c1C)C
• InChI: InChI=1S/C21H32N4O4S/c1-15-21(16(2)23-22-15)30(26,27)25-11-6-7-18(14-25)24(3)12-10-17-8-9-19(28-4)20(13-17)29-5/h8-9,13,18H,6-7,10-12,14H2,1-5H3,(H,22,23)
• InChIKey: KQOXJSLFRZPJGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-N-methylpiperidin-3-amine
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3,5-dimethyl-1H-pyrazol-4-ylsulfonyl)-N-methylpiperidin-3-amine
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-N-methyl-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 10.98378
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.72072685
• LogD (pH = 7.4): 1.0515816
• Log P: 1.843745
• 摩尔折射率: 118.9622 cm^3
• 极化性: 46.05505 Å^3
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.04
• LOG S: -2.36
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 5