N-(1-{1-[2-(2-methoxyphenoxy)acetyl]piperidin-4-yl}-2-phenylethyl)-N,1-dimethyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 467038
• 分子式: C28H34N4O4
• 平均质量: 490.59396
• 单一同位素质量: 490.25800559
• SMILES: c1(C(=O)N(C(C2CCN(C(=O)COc3c(OC)cccc3)CC2)Cc2ccccc2)C)nn(cc1)C
• Canonical SMILES: COc1ccccc1OCC(=O)N1CCC(CC1)C(N(C(=O)c1ccn(n1)C)C)Cc1ccccc1
• InChI: InChI=1S/C28H34N4O4/c1-30-16-15-23(29-30)28(34)31(2)24(19-21-9-5-4-6-10-21)22-13-17-32(18-14-22)27(33)20-36-26-12-8-7-11-25(26)35-3/h4-12,15-16,22,24H,13-14,17-20H2,1-3H3
• InChIKey: JDZGKVMZPMJOMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.582064
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2313821
• LogD (pH = 7.4): 3.2313836
• Log P: 3.2313836
• 摩尔折射率: 149.4646 cm^3
• 极化性: 53.025295 Å^3
• 极化表面积: 76.9 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: 0
• Log P: 2.31
• LOG S: -4.06
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 8