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

• ChemBase编号: 428230
• 分子式: C27H34N4O2
• 平均质量: 446.58446
• 单一同位素质量: 446.26817635
• SMILES: c1(C(=O)N(C(C2CCN(Cc3ccc(cc3)OC)CC2)Cc2ccccc2)C)nn(cc1)C
• Canonical SMILES: COc1ccc(cc1)CN1CCC(CC1)C(N(C(=O)c1ccn(n1)C)C)Cc1ccccc1
• InChI: InChI=1S/C27H34N4O2/c1-29-16-15-25(28-29)27(32)30(2)26(19-21-7-5-4-6-8-21)23-13-17-31(18-14-23)20-22-9-11-24(33-3)12-10-22/h4-12,15-16,23,26H,13-14,17-20H2,1-3H3
• InChIKey: QVYIIZWKWPYGLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(4-methoxyphenyl)methyl]piperidin-4-yl}-2-phenylethyl)-N,1-dimethyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-(1-{1-[(4-methoxyphenyl)methyl]piperidin-4-yl}-2-phenylethyl)-N,1-dimethylpyrazole-3-carboxamide
• 别名: N-{1-[1-(4-methoxybenzyl)-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): 1.2949288
• LogD (pH = 7.4): 3.0364761
• Log P: 4.2120585
• 摩尔折射率: 143.8439 cm^3
• 极化性: 50.821594 Å^3
• 极化表面积: 50.6 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: 5
• 质子供体: 0
• Log P: 3.49
• LOG S: -4.09
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7