3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-N-[1-(3-phenylpropyl)piperidin-3-yl]propanamide

• ChemBase编号: 537075
• 分子式: C23H34N4O
• 平均质量: 382.54226
• 单一同位素质量: 382.27326173
• SMILES: n1(nc(cc1C)C)CCC(=O)N(C1CN(CCCc2ccccc2)CCC1)C
• Canonical SMILES: O=C(N(C1CCCN(C1)CCCc1ccccc1)C)CCn1nc(cc1C)C
• InChI: InChI=1S/C23H34N4O/c1-19-17-20(2)27(24-19)16-13-23(28)25(3)22-12-8-15-26(18-22)14-7-11-21-9-5-4-6-10-21/h4-6,9-10,17,22H,7-8,11-16,18H2,1-3H3
• InChIKey: YJFQWPSXEZCIEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-N-[1-(3-phenylpropyl)piperidin-3-yl]propanamide
• IUPAC传统名: 3-(3,5-dimethylpyrazol-1-yl)-N-methyl-N-[1-(3-phenylpropyl)piperidin-3-yl]propanamide
• 别名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-N-[1-(3-phenylpropyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.10024388
• LogD (pH = 7.4): 1.5544075
• Log P: 3.029355
• 摩尔折射率: 126.3011 cm^3
• 极化性: 44.292244 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 4.06
• LOG S: -4.29
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 8