N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[3-(1H-pyrazol-1-yl)propyl]piperidin-3-amine

• ChemBase编号: 336587
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: n1n(ccc1)CCCN1CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)CCCn2cccn2)C)ccc1OC
• InChI: InChI=1S/C22H34N4O2/c1-24(16-10-19-8-9-21(27-2)22(17-19)28-3)20-7-4-12-25(18-20)13-6-15-26-14-5-11-23-26/h5,8-9,11,14,17,20H,4,6-7,10,12-13,15-16,18H2,1-3H3
• InChIKey: YHGVFJXRBUYGJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[3-(1H-pyrazol-1-yl)propyl]piperidin-3-amine
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[3-(pyrazol-1-yl)propyl]piperidin-3-amine
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[3-(1H-pyrazol-1-yl)propyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3231019
• LogD (pH = 7.4): 0.2054753
• Log P: 2.661711
• 摩尔折射率: 125.3702 cm^3
• 极化性: 44.19365 Å^3
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.25
• LOG S: -2.19
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 8