N-(1-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperidin-4-yl}-2-phenylethyl)-N,1-dimethyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 368575
• 分子式: C29H36N4O2
• 平均质量: 472.62174
• 单一同位素质量: 472.28382641
• SMILES: c1(C(=O)N(C(C2CCN(CC2)C/C=C/c2c(OC)cccc2)Cc2ccccc2)C)nn(cc1)C
• Canonical SMILES: COc1ccccc1/C=C/CN1CCC(CC1)C(N(C(=O)c1ccn(n1)C)C)Cc1ccccc1
• InChI: InChI=1S/C29H36N4O2/c1-31-19-17-26(30-31)29(34)32(2)27(22-23-10-5-4-6-11-23)24-15-20-33(21-16-24)18-9-13-25-12-7-8-14-28(25)35-3/h4-14,17,19,24,27H,15-16,18,20-22H2,1-3H3/b13-9+
• InChIKey: XGOAGTMEOSHUEH-UKTHLTGXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2382715
• LogD (pH = 7.4): 4.011375
• Log P: 4.8219743
• 摩尔折射率: 154.1625 cm^3
• 极化性: 54.350136 Å^3
• 极化表面积: 50.6 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: 5
• 质子供体: 0
• Log P: 4.08
• LOG S: -5.32
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 8