N-[2-(2-methoxyphenyl)ethyl]-2-(4-{4-[methyl(1H-pyrazol-5-ylmethyl)amino]piperidin-1-yl}phenyl)acetamide

• ChemBase编号: 380492
• 分子式: C27H35N5O2
• 平均质量: 461.5991
• 单一同位素质量: 461.27907539
• SMILES: N1(c2ccc(CC(=O)NCCc3c(OC)cccc3)cc2)CCC(N(Cc2[nH]ncc2)C)CC1
• Canonical SMILES: COc1ccccc1CCNC(=O)Cc1ccc(cc1)N1CCC(CC1)N(Cc1[nH]ncc1)C
• InChI: InChI=1S/C27H35N5O2/c1-31(20-23-12-16-29-30-23)24-13-17-32(18-14-24)25-9-7-21(8-10-25)19-27(33)28-15-11-22-5-3-4-6-26(22)34-2/h3-10,12,16,24H,11,13-15,17-20H2,1-2H3,(H,28,33)(H,29,30)
• InChIKey: DEYYTQWMJDEEJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methoxyphenyl)ethyl]-2-(4-{4-[methyl(1H-pyrazol-5-ylmethyl)amino]piperidin-1-yl}phenyl)acetamide
• IUPAC传统名: N-[2-(2-methoxyphenyl)ethyl]-2-(4-{4-[methyl(2H-pyrazol-3-ylmethyl)amino]piperidin-1-yl}phenyl)acetamide
• 别名: N-[2-(2-methoxyphenyl)ethyl]-2-(4-{4-[methyl(1H-pyrazol-5-ylmethyl)amino]-1-piperidinyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.997665
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.22392635
• LogD (pH = 7.4): 2.000863
• Log P: 2.966699
• 摩尔折射率: 137.9725 cm^3
• 极化性: 52.24419 Å^3
• 极化表面积: 73.49 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: 2
• Log P: 2.82
• LOG S: -5.5
• 极化表面积: 73.49 Å^2
• 可自由旋转的化学键: 9