N-(1-{1-[2-(1H-1,3-benzodiazol-1-yl)acetyl]piperidin-4-yl}-2-(2-methylphenyl)ethyl)-N-methyl-2-(1H-pyrazol-1-yl)acetamide

• ChemBase编号: 329828
• 分子式: C29H34N6O2
• 平均质量: 498.61926
• 单一同位素质量: 498.27432436
• SMILES: n1(cnc2c1cccc2)CC(=O)N1CCC(C(N(C(=O)Cn2nccc2)C)Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C(N(C(C1CCN(CC1)C(=O)Cn1cnc2c1cccc2)Cc1ccccc1C)C)Cn1cccn1
• InChI: InChI=1S/C29H34N6O2/c1-22-8-3-4-9-24(22)18-27(32(2)28(36)20-35-15-7-14-31-35)23-12-16-33(17-13-23)29(37)19-34-21-30-25-10-5-6-11-26(25)34/h3-11,14-15,21,23,27H,12-13,16-20H2,1-2H3
• InChIKey: RDQRYTTWWQOCOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[2-(1H-1,3-benzodiazol-1-yl)acetyl]piperidin-4-yl}-2-(2-methylphenyl)ethyl)-N-methyl-2-(1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-(1-{1-[2-(1,3-benzodiazol-1-yl)acetyl]piperidin-4-yl}-2-(2-methylphenyl)ethyl)-N-methyl-2-(pyrazol-1-yl)acetamide
• 别名: N-[1-[1-(1H-benzimidazol-1-ylacetyl)-4-piperidinyl]-2-(2-methylphenyl)ethyl]-N-methyl-2-(1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7291353
• LogD (pH = 7.4): 2.9992168
• Log P: 3.0046318
• 摩尔折射率: 154.587 cm^3
• 极化性: 56.196045 Å^3
• 极化表面积: 76.26 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: 6
• 质子供体: 0
• Log P: 3.25
• LOG S: -4.71
• 极化表面积: 76.26 Å^2
• 可自由旋转的化学键: 8