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

• ChemBase编号: 823023
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: c1([nH]nc(c1)C)CN1CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)Cc2[nH]nc(c2)C)C)ccc1OC
• InChI: InChI=1S/C21H32N4O2/c1-16-12-18(23-22-16)14-25-10-5-6-19(15-25)24(2)11-9-17-7-8-20(26-3)21(13-17)27-4/h7-8,12-13,19H,5-6,9-11,14-15H2,1-4H3,(H,22,23)
• InChIKey: UARKOGROBWPXTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.609158
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0012386
• LogD (pH = 7.4): 0.29928
• Log P: 2.4521987
• 摩尔折射率: 110.2814 cm^3
• 极化性: 42.3477 Å^3
• 极化表面积: 53.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.99
• LOG S: -2.64
• 极化表面积: 53.62 Å^2
• 可自由旋转的化学键: 6