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

• ChemBase编号: 396502
• 分子式: C24H38N4O2
• 平均质量: 414.58412
• 单一同位素质量: 414.29947648
• SMILES: c1(c(n(nc1C)CC)C)CN1CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1ccc(cc1OC)CCN(C1CCCN(C1)Cc1c(C)nn(c1C)CC)C
• InChI: InChI=1S/C24H38N4O2/c1-7-28-19(3)22(18(2)25-28)17-27-13-8-9-21(16-27)26(4)14-12-20-10-11-23(29-5)24(15-20)30-6/h10-11,15,21H,7-9,12-14,16-17H2,1-6H3
• InChIKey: IHINCUYZCFOQIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylpiperidin-3-amine
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methylpiperidin-3-amine
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-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): -0.42808002
• LogD (pH = 7.4): 1.00135
• Log P: 3.2122428
• 摩尔折射率: 135.5182 cm^3
• 极化性: 47.71545 Å^3
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.7
• LOG S: -3.08
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 6