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

• ChemBase编号: 587405
• 分子式: C25H29ClN4O
• 平均质量: 436.97696
• 单一同位素质量: 436.20298925
• SMILES: n1(nccc1)c1cc(CN2CCC(CCC(=O)NCc3cc(Cl)ccc3)CC2)ccc1
• Canonical SMILES: O=C(NCc1cccc(c1)Cl)CCC1CCN(CC1)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C25H29ClN4O/c26-23-6-1-4-21(16-23)18-27-25(31)9-8-20-10-14-29(15-11-20)19-22-5-2-7-24(17-22)30-13-3-12-28-30/h1-7,12-13,16-17,20H,8-11,14-15,18-19H2,(H,27,31)
• InChIKey: NDQHGTIAKQGZSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.993746
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1460794
• LogD (pH = 7.4): 2.6090095
• Log P: 4.451993
• 摩尔折射率: 126.6567 cm^3
• 极化性: 49.28435 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: -6.05
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8