N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-1H-pyrrole-2-carboxamide

• ChemBase编号: 776570
• 分子式: C25H35N3O
• 平均质量: 393.5649
• 单一同位素质量: 393.27801276
• SMILES: C(=O)(N(CC1CCN(CCc2c(C)cccc2)CC1)C1CCCC1)c1[nH]ccc1
• Canonical SMILES: Cc1ccccc1CCN1CCC(CC1)CN(C(=O)c1[nH]ccc1)C1CCCC1
• InChI: InChI=1S/C25H35N3O/c1-20-7-2-3-8-22(20)14-18-27-16-12-21(13-17-27)19-28(23-9-4-5-10-23)25(29)24-11-6-15-26-24/h2-3,6-8,11,15,21,23,26H,4-5,9-10,12-14,16-19H2,1H3
• InChIKey: HQWIMJXBHABAET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-1H-pyrrole-2-carboxamide
• 别名: N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.754526
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3201146
• LogD (pH = 7.4): 2.7590218
• Log P: 4.639788
• 摩尔折射率: 120.6572 cm^3
• 极化性: 46.184658 Å^3
• 极化表面积: 39.34 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: 2
• 质子供体: 1
• Log P: 3.37
• LOG S: -4.95
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 7