N-[(3-chlorophenyl)methyl]-3-{1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}propanamide

• ChemBase编号: 767979
• 分子式: C24H27ClN4O2
• 平均质量: 438.94978
• 单一同位素质量: 438.1822538
• SMILES: n1c(noc1CN1CCC(CCC(=O)NCc2cc(Cl)ccc2)CC1)c1ccccc1
• Canonical SMILES: O=C(NCc1cccc(c1)Cl)CCC1CCN(CC1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C24H27ClN4O2/c25-21-8-4-5-19(15-21)16-26-22(30)10-9-18-11-13-29(14-12-18)17-23-27-24(28-31-23)20-6-2-1-3-7-20/h1-8,15,18H,9-14,16-17H2,(H,26,30)
• InChIKey: NLAIYOCWDKTRKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chlorophenyl)methyl]-3-{1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-[(3-chlorophenyl)methyl]-3-{1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}propanamide
• 别名: N-(3-chlorobenzyl)-3-{1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.615933
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4634917
• LogD (pH = 7.4): 4.1745515
• Log P: 4.650795
• 摩尔折射率: 133.6492 cm^3
• 极化性: 47.587727 Å^3
• 极化表面积: 71.26 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: 4.11
• LOG S: -5.31
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 8