N-[(2-chlorophenyl)methyl]-3-{1-[(3-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}propanamide

• ChemBase编号: 614585
• 分子式: C25H29ClN4O
• 平均质量: 436.97696
• 单一同位素质量: 436.20298925
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1CC(CCC(=O)NCc2c(Cl)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1Cl)CCC1CCCN(C1)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C25H29ClN4O/c26-23-11-5-4-10-21(23)15-27-24(31)13-12-19-7-6-14-30(17-19)18-22-16-28-29-25(22)20-8-2-1-3-9-20/h1-5,8-11,16,19H,6-7,12-15,17-18H2,(H,27,31)(H,28,29)
• InChIKey: MYEWOESSJMOTGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.363781
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5927409
• LogD (pH = 7.4): 3.197292
• Log P: 4.781388
• 摩尔折射率: 126.6696 cm^3
• 极化性: 49.978256 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 4.55
• LOG S: -5.13
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 8