N-(1-{1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl}-2-phenylethyl)-N,1,3-trimethyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 430657
• 分子式: C28H36N4O3
• 平均质量: 476.61044
• 单一同位素质量: 476.27874103
• SMILES: c1(C(=O)N(C(C2CCN(Cc3c(c(OC)ccc3)O)CC2)Cc2ccccc2)C)n(nc(c1)C)C
• Canonical SMILES: COc1cccc(c1O)CN1CCC(CC1)C(N(C(=O)c1cc(nn1C)C)C)Cc1ccccc1
• InChI: InChI=1S/C28H36N4O3/c1-20-17-25(31(3)29-20)28(34)30(2)24(18-21-9-6-5-7-10-21)22-13-15-32(16-14-22)19-23-11-8-12-26(35-4)27(23)33/h5-12,17,22,24,33H,13-16,18-19H2,1-4H3
• InChIKey: KOWUVMXLLQAPSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl}-2-phenylethyl)-N,1,3-trimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(1-{1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl}-2-phenylethyl)-N,2,5-trimethylpyrazole-3-carboxamide
• 别名: N-{1-[1-(2-hydroxy-3-methoxybenzyl)-4-piperidinyl]-2-phenylethyl}-N,1,3-trimethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.379598
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3893786
• LogD (pH = 7.4): 1.9665134
• Log P: 2.8451915
• 摩尔折射率: 150.6658 cm^3
• 极化性: 53.179096 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.97
• LOG S: -5.04
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 7