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

• ChemBase编号: 590936
• 分子式: C26H38N4O2
• 平均质量: 438.60552
• 单一同位素质量: 438.29947648
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1CC(CCC(=O)NCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)Cc1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C26H38N4O2/c1-32-24-11-5-7-21(15-24)16-27-25(31)13-12-20-8-6-14-30(18-20)19-23-17-28-29-26(23)22-9-3-2-4-10-22/h5,7,11,15,17,20,22H,2-4,6,8-10,12-14,16,18-19H2,1H3,(H,27,31)(H,28,29)
• InChIKey: WREKVYRPJYSWGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.675594
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3606063
• LogD (pH = 7.4): 3.112896
• Log P: 4.2314687
• 摩尔折射率: 129.3575 cm^3
• 极化性: 49.905594 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.3
• LOG S: -4.99
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 8