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

• ChemBase编号: 464387
• 分子式: C26H29ClN4O
• 平均质量: 448.98766
• 单一同位素质量: 448.20298925
• SMILES: c1(c(nn(c1)CC=C)C)CN1CCC(C(=O)Nc2cc(c3cc(Cl)ccc3)ccc2)CC1
• Canonical SMILES: C=CCn1nc(c(c1)CN1CCC(CC1)C(=O)Nc1cccc(c1)c1cccc(c1)Cl)C
• InChI: InChI=1S/C26H29ClN4O/c1-3-12-31-18-23(19(2)29-31)17-30-13-10-20(11-14-30)26(32)28-25-9-5-7-22(16-25)21-6-4-8-24(27)15-21/h3-9,15-16,18,20H,1,10-14,17H2,2H3,(H,28,32)
• InChIKey: QTDMWNSQXGCHID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.8863945
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2607565
• LogD (pH = 7.4): 4.033426
• Log P: 4.963805
• 摩尔折射率: 143.8585 cm^3
• 极化性: 51.48611 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.77
• LOG S: -6.68
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7