N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-3-(1H-pyrazol-4-yl)propanamide

• ChemBase编号: 575902
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: n1[nH]cc(c1)CCC(=O)N(CC1CN(CCc2cc(OC)ccc2)CCC1)CC
• Canonical SMILES: CCN(C(=O)CCc1c[nH]nc1)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C23H34N4O2/c1-3-27(23(28)10-9-20-15-24-25-16-20)18-21-7-5-12-26(17-21)13-11-19-6-4-8-22(14-19)29-2/h4,6,8,14-16,21H,3,5,7,9-13,17-18H2,1-2H3,(H,24,25)
• InChIKey: KJJLJQFOHJHYDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-3-(1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-3-(1H-pyrazol-4-yl)propanamide
• 别名: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-3-(1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.310017
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.40609583
• LogD (pH = 7.4): 1.2313899
• Log P: 2.741391
• 摩尔折射率: 118.0193 cm^3
• 极化性: 45.116703 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.48
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 8