N-(1-{2-[4-(3-chlorophenoxy)piperidin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)-3-(2-methoxyphenyl)propanamide

• ChemBase编号: 593592
• 分子式: C26H29ClN4O4
• 平均质量: 496.98586
• 单一同位素质量: 496.18773311
• SMILES: n1(ncc(c1)NC(=O)CCc1c(OC)cccc1)CC(=O)N1CCC(Oc2cc(Cl)ccc2)CC1
• Canonical SMILES: COc1ccccc1CCC(=O)Nc1cnn(c1)CC(=O)N1CCC(CC1)Oc1cccc(c1)Cl
• InChI: InChI=1S/C26H29ClN4O4/c1-34-24-8-3-2-5-19(24)9-10-25(32)29-21-16-28-31(17-21)18-26(33)30-13-11-22(12-14-30)35-23-7-4-6-20(27)15-23/h2-8,15-17,22H,9-14,18H2,1H3,(H,29,32)
• InChIKey: ISMPPYAJLIRMNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{2-[4-(3-chlorophenoxy)piperidin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)-3-(2-methoxyphenyl)propanamide
• IUPAC传统名: N-(1-{2-[4-(3-chlorophenoxy)piperidin-1-yl]-2-oxoethyl}pyrazol-4-yl)-3-(2-methoxyphenyl)propanamide
• 别名: N-(1-{2-[4-(3-chlorophenoxy)-1-piperidinyl]-2-oxoethyl}-1H-pyrazol-4-yl)-3-(2-methoxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.825082
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1346848
• LogD (pH = 7.4): 3.1346865
• Log P: 3.1347022
• 摩尔折射率: 146.0997 cm^3
• 极化性: 51.508842 Å^3
• 极化表面积: 85.69 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: 6
• 质子供体: 1
• Log P: 3.74
• LOG S: -6.51
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 8