N-[2-(3-methoxyphenyl)phenyl]-1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperidine-4-carboxamide

• ChemBase编号: 462181
• 分子式: C27H32N4O2
• 平均质量: 444.56858
• 单一同位素质量: 444.25252628
• SMILES: c1(c(nn(c1)CC=C)C)CN1CCC(C(=O)Nc2c(c3cc(OC)ccc3)cccc2)CC1
• Canonical SMILES: C=CCn1nc(c(c1)CN1CCC(CC1)C(=O)Nc1ccccc1c1cccc(c1)OC)C
• InChI: InChI=1S/C27H32N4O2/c1-4-14-31-19-23(20(2)29-31)18-30-15-12-21(13-16-30)27(32)28-26-11-6-5-10-25(26)22-8-7-9-24(17-22)33-3/h4-11,17,19,21H,1,12-16,18H2,2-3H3,(H,28,32)
• InChIKey: NJYHQVYNAYINQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)phenyl]-1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperidine-4-carboxamide
• IUPAC传统名: N-[2-(3-methoxyphenyl)phenyl]-1-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}piperidine-4-carboxamide
• 别名: 1-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-(3'-methoxy-2-biphenylyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.356537
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5051045
• LogD (pH = 7.4): 3.2780554
• Log P: 4.2020893
• 摩尔折射率: 145.5169 cm^3
• 极化性: 52.161247 Å^3
• 极化表面积: 59.39 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: 2.92
• LOG S: -5.39
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7