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

• ChemBase编号: 391288
• 分子式: C27H38N4O
• 平均质量: 434.61682
• 单一同位素质量: 434.30456186
• SMILES: c1(C(=O)N(C(C2CCN(CC3CC=CCC3)CC2)Cc2ccccc2)C)n(nc(c1)C)C
• Canonical SMILES: Cc1nn(c(c1)C(=O)N(C(C1CCN(CC1)CC1CCC=CC1)Cc1ccccc1)C)C
• InChI: InChI=1S/C27H38N4O/c1-21-18-26(30(3)28-21)27(32)29(2)25(19-22-10-6-4-7-11-22)24-14-16-31(17-15-24)20-23-12-8-5-9-13-23/h4-8,10-11,18,23-25H,9,12-17,19-20H2,1-3H3
• InChIKey: AYSSXVPSIPTJDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-2-phenylethyl}-N,1,3-trimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{1-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-2-phenylethyl}-N,2,5-trimethylpyrazole-3-carboxamide
• 别名: N-{1-[1-(3-cyclohexen-1-ylmethyl)-4-piperidinyl]-2-phenylethyl}-N,1,3-trimethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.595337
• LogD (pH = 7.4): 1.4308981
• Log P: 4.0631394
• 摩尔折射率: 144.4707 cm^3
• 极化性: 50.55955 Å^3
• 极化表面积: 41.37 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: 4.05
• LOG S: -5.34
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7