N-methyl-N-[2-(2-methylphenyl)-1-[1-(naphthalene-2-carbonyl)piperidin-4-yl]ethyl]-2-(1H-pyrazol-1-yl)acetamide

• ChemBase编号: 389700
• 分子式: C31H34N4O2
• 平均质量: 494.62726
• 单一同位素质量: 494.26817635
• SMILES: C(=O)(N(C(Cc1c(C)cccc1)C1CCN(C(=O)c2cc3c(cc2)cccc3)CC1)C)Cn1nccc1
• Canonical SMILES: O=C(N(C(C1CCN(CC1)C(=O)c1ccc2c(c1)cccc2)Cc1ccccc1C)C)Cn1cccn1
• InChI: InChI=1S/C31H34N4O2/c1-23-8-3-4-10-26(23)21-29(33(2)30(36)22-35-17-7-16-32-35)25-14-18-34(19-15-25)31(37)28-13-12-24-9-5-6-11-27(24)20-28/h3-13,16-17,20,25,29H,14-15,18-19,21-22H2,1-2H3
• InChIKey: BIOHWUHDANUQAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(2-methylphenyl)-1-[1-(naphthalene-2-carbonyl)piperidin-4-yl]ethyl]-2-(1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-methyl-N-[2-(2-methylphenyl)-1-[1-(naphthalene-2-carbonyl)piperidin-4-yl]ethyl]-2-(pyrazol-1-yl)acetamide
• 别名: N-methyl-N-{2-(2-methylphenyl)-1-[1-(2-naphthoyl)-4-piperidinyl]ethyl}-2-(1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.6636615
• LogD (pH = 7.4): 4.6637726
• Log P: 4.663774
• 摩尔折射率: 158.4016 cm^3
• 极化性: 57.351646 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: 4.39
• LOG S: -6.2
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7