N-[(3-chlorophenyl)methyl]-3-[1-(1-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]propanamide

• ChemBase编号: 843705
• 分子式: C20H25ClN4O2
• 平均质量: 388.8911
• 单一同位素质量: 388.16660374
• SMILES: c1(C(=O)N2CCC(CC2)CCC(=O)NCc2cc(Cl)ccc2)n(ncc1)C
• Canonical SMILES: O=C(NCc1cccc(c1)Cl)CCC1CCN(CC1)C(=O)c1ccnn1C
• InChI: InChI=1S/C20H25ClN4O2/c1-24-18(7-10-23-24)20(27)25-11-8-15(9-12-25)5-6-19(26)22-14-16-3-2-4-17(21)13-16/h2-4,7,10,13,15H,5-6,8-9,11-12,14H2,1H3,(H,22,26)
• InChIKey: RZBWQDJSVALOJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chlorophenyl)methyl]-3-[1-(1-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-[(3-chlorophenyl)methyl]-3-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]propanamide
• 别名: N-(3-chlorobenzyl)-3-{1-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.657558
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0706165
• LogD (pH = 7.4): 2.0706313
• Log P: 2.0706315
• 摩尔折射率: 117.405 cm^3
• 极化性: 40.2749 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.92
• LOG S: -5.4
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6