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

• ChemBase编号: 433910
• 分子式: C20H27ClN4O
• 平均质量: 374.90758
• 单一同位素质量: 374.18733918
• SMILES: c1(cn(nc1)C)CN1CCC(CCC(=O)NCc2cc(Cl)ccc2)CC1
• Canonical SMILES: O=C(NCc1cccc(c1)Cl)CCC1CCN(CC1)Cc1cnn(c1)C
• InChI: InChI=1S/C20H27ClN4O/c1-24-14-18(13-23-24)15-25-9-7-16(8-10-25)5-6-20(26)22-12-17-3-2-4-19(21)11-17/h2-4,11,13-14,16H,5-10,12,15H2,1H3,(H,22,26)
• InChIKey: DQQMUJARVURLFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.871073
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.15398854
• LogD (pH = 7.4): 1.5789973
• Log P: 2.7940347
• 摩尔折射率: 117.1984 cm^3
• 极化性: 40.769405 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.38
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7