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

• ChemBase编号: 334190
• 分子式: C24H38N4O2
• 平均质量: 414.58412
• 单一同位素质量: 414.29947648
• SMILES: n1c(cc([nH]1)CC(C)C)CN1CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1ccc(cc1OC)CCN(C1CCCN(C1)Cc1n[nH]c(c1)CC(C)C)C
• InChI: InChI=1S/C24H38N4O2/c1-18(2)13-20-15-21(26-25-20)16-28-11-6-7-22(17-28)27(3)12-10-19-8-9-23(29-4)24(14-19)30-5/h8-9,14-15,18,22H,6-7,10-13,16-17H2,1-5H3,(H,25,26)
• InChIKey: ZDTKZPXDPNNJKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.354648
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.51677614
• LogD (pH = 7.4): 1.7907436
• Log P: 3.9359708
• 摩尔折射率: 124.1135 cm^3
• 极化性: 47.878677 Å^3
• 极化表面积: 53.62 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: 5
• 质子供体: 1
• Log P: 4.44
• LOG S: -3.6
• 极化表面积: 53.62 Å^2
• 可自由旋转的化学键: 7