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

• ChemBase编号: 411574
• 分子式: C30H38N4O2
• 平均质量: 486.64832
• 单一同位素质量: 486.29947648
• SMILES: c1(C(=O)N(C(C2CCN(CC2)C/C=C/c2c(OC)cccc2)Cc2ccccc2)C)n(nc(c1)C)C
• Canonical SMILES: COc1ccccc1/C=C/CN1CCC(CC1)C(N(C(=O)c1cc(nn1C)C)C)Cc1ccccc1
• InChI: InChI=1S/C30H38N4O2/c1-23-21-28(33(3)31-23)30(35)32(2)27(22-24-11-6-5-7-12-24)25-16-19-34(20-17-25)18-10-14-26-13-8-9-15-29(26)36-4/h5-15,21,25,27H,16-20,22H2,1-4H3/b14-10+
• InChIKey: HIOZICHQWBIQJD-GXDHUFHOSA-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,1,3-trimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(1-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperidin-4-yl}-2-phenylethyl)-N,2,5-trimethylpyrazole-3-carboxamide
• 别名: N-(1-{1-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-4-piperidinyl}-2-phenylethyl)-N,1,3-trimethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9036734
• LogD (pH = 7.4): 3.6768942
• Log P: 4.4874954
• 摩尔折射率: 159.0035 cm^3
• 极化性: 56.110363 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: 4.35
• LOG S: -5.95
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 8