N-[(3-chlorophenyl)methyl]-3-{1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}propanamide

• ChemBase编号: 590411
• 分子式: C26H31ClN4O
• 平均质量: 451.00354
• 单一同位素质量: 450.21863931
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1CCC(CCC(=O)NCc2cc(Cl)ccc2)CC1
• Canonical SMILES: O=C(NCc1cccc(c1)Cl)CCC1CCN(CC1)Cc1cn(nc1c1ccccc1)C
• InChI: InChI=1S/C26H31ClN4O/c1-30-18-23(26(29-30)22-7-3-2-4-8-22)19-31-14-12-20(13-15-31)10-11-25(32)28-17-21-6-5-9-24(27)16-21/h2-9,16,18,20H,10-15,17,19H2,1H3,(H,28,32)
• InChIKey: LOEJNIFRBVRBHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chlorophenyl)methyl]-3-{1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-[(3-chlorophenyl)methyl]-3-{1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]piperidin-4-yl}propanamide
• 别名: N-(3-chlorobenzyl)-3-{1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.027167
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5362234
• LogD (pH = 7.4): 3.022924
• Log P: 4.8271103
• 摩尔折射率: 141.9626 cm^3
• 极化性: 51.736652 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 4.57
• LOG S: -5.96
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8