N-(1-{1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl}-2-phenylethyl)-N,1-dimethyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 377144
• 分子式: C26H31ClN4O2
• 平均质量: 467.00294
• 单一同位素质量: 466.21355393
• SMILES: c1(C(=O)N(C(C2CCN(Cc3c(ccc(c3)Cl)O)CC2)Cc2ccccc2)C)nn(cc1)C
• Canonical SMILES: Clc1ccc(c(c1)CN1CCC(CC1)C(N(C(=O)c1ccn(n1)C)C)Cc1ccccc1)O
• InChI: InChI=1S/C26H31ClN4O2/c1-29-13-12-23(28-29)26(33)30(2)24(16-19-6-4-3-5-7-19)20-10-14-31(15-11-20)18-21-17-22(27)8-9-25(21)32/h3-9,12-13,17,20,24,32H,10-11,14-16,18H2,1-2H3
• InChIKey: NDOSNVVMILEAKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl}-2-phenylethyl)-N,1-dimethyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-(1-{1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl}-2-phenylethyl)-N,1-dimethylpyrazole-3-carboxamide
• 别名: N-{1-[1-(5-chloro-2-hydroxybenzyl)-4-piperidinyl]-2-phenylethyl}-N,1-dimethyl-1H-pyrazole-3-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 3.87
• LOG S: -5.37
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 144.1664 cm^3
• 极化性: 50.757904 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 7.705531
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8163458
• LogD (pH = 7.4): 3.4329174
• Log P: 3.711188