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

• ChemBase编号: 376318
• 分子式: C28H31ClN4O2
• 平均质量: 491.02434
• 单一同位素质量: 490.21355393
• SMILES: c1(C(=O)N(C(C2CCN(C(=O)/C=C/c3cc(Cl)ccc3)CC2)Cc2ccccc2)C)nn(cc1)C
• Canonical SMILES: Clc1cccc(c1)/C=C/C(=O)N1CCC(CC1)C(N(C(=O)c1ccn(n1)C)C)Cc1ccccc1
• InChI: InChI=1S/C28H31ClN4O2/c1-31-16-15-25(30-31)28(35)32(2)26(20-21-7-4-3-5-8-21)23-13-17-33(18-14-23)27(34)12-11-22-9-6-10-24(29)19-22/h3-12,15-16,19,23,26H,13-14,17-18,20H2,1-2H3/b12-11+
• InChIKey: WFNAGCYYPWQMGZ-VAWYXSNFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.8356256
• LogD (pH = 7.4): 4.835628
• Log P: 4.835628
• 摩尔折射率: 152.2603 cm^3
• 极化性: 53.35818 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.01
• LOG S: -6.92
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7