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

• ChemBase编号: 527219
• 分子式: C25H29ClN4O
• 平均质量: 436.97696
• 单一同位素质量: 436.20298925
• SMILES: n1(nccc1)c1ccc(CN2CC(CCC(=O)NCc3c(Cl)cccc3)CCC2)cc1
• Canonical SMILES: O=C(NCc1ccccc1Cl)CCC1CCCN(C1)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C25H29ClN4O/c26-24-7-2-1-6-22(24)17-27-25(31)13-10-20-5-3-15-29(18-20)19-21-8-11-23(12-9-21)30-16-4-14-28-30/h1-2,4,6-9,11-12,14,16,20H,3,5,10,13,15,17-19H2,(H,27,31)
• InChIKey: OTQMNUMGWGVYEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.04947
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2803501
• LogD (pH = 7.4): 2.8225663
• Log P: 4.529947
• 摩尔折射率: 126.5797 cm^3
• 极化性: 49.28815 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: 4.71
• LOG S: -5.8
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8