N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1,5-dimethyl-1H-pyrazole-3-carbonyl)-N-methylpiperidin-3-amine

• ChemBase编号: 733245
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: c1(nn(c(c1)C)C)C(=O)N1CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)C(=O)c2nn(c(c2)C)C)C)ccc1OC
• InChI: InChI=1S/C22H32N4O3/c1-16-13-19(23-25(16)3)22(27)26-11-6-7-18(15-26)24(2)12-10-17-8-9-20(28-4)21(14-17)29-5/h8-9,13-14,18H,6-7,10-12,15H2,1-5H3
• InChIKey: PDIXEEUIXYXJOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6813121
• LogD (pH = 7.4): 0.9556931
• Log P: 2.4665108
• 摩尔折射率: 126.1352 cm^3
• 极化性: 43.59137 Å^3
• 极化表面积: 59.83 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: 6
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.58
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 5