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

• ChemBase编号: 860869
• 分子式: C27H36N4O2
• 平均质量: 448.60034
• 单一同位素质量: 448.28382641
• SMILES: c1(C(=O)N(C(C2CCN(C(=O)CC3=CCCCC3)CC2)Cc2ccccc2)C)nn(cc1)C
• Canonical SMILES: O=C(N1CCC(CC1)C(N(C(=O)c1ccn(n1)C)C)Cc1ccccc1)CC1=CCCCC1
• InChI: InChI=1S/C27H36N4O2/c1-29-16-15-24(28-29)27(33)30(2)25(19-21-9-5-3-6-10-21)23-13-17-31(18-14-23)26(32)20-22-11-7-4-8-12-22/h3,5-6,9-11,15-16,23,25H,4,7-8,12-14,17-20H2,1-2H3
• InChIKey: FBZGKRPPMBLBBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}-2-phenylethyl)-N,1-dimethyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-(1-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}-2-phenylethyl)-N,1-dimethylpyrazole-3-carboxamide
• 别名: N-{1-[1-(1-cyclohexen-1-ylacetyl)-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): 3.7686737
• LogD (pH = 7.4): 3.7686753
• Log P: 3.7686756
• 摩尔折射率: 143.6666 cm^3
• 极化性: 50.30867 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: 2.75
• LOG S: -5.46
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7