N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-2,5-dihydro-1H-pyrrole-2-carboxamide

• ChemBase编号: 849213
• 分子式: C25H37N3O
• 平均质量: 395.58078
• 单一同位素质量: 395.29366282
• SMILES: C(=O)(N(CC1CCN(CCc2c(C)cccc2)CC1)C1CCCC1)C1NCC=C1
• Canonical SMILES: O=C(N(C1CCCC1)CC1CCN(CC1)CCc1ccccc1C)C1C=CCN1
• InChI: InChI=1S/C25H37N3O/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/h2-3,6-8,11,21,23-24,26H,4-5,9-10,12-19H2,1H3
• InChIKey: TWPRDYVCMZAZOM-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)-2,5-dihydro-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-2,5-dihydro-1H-pyrrole-2-carboxamide
• 别名: N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-2,5-dihydro-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5503132
• LogD (pH = 7.4): 0.25836533
• Log P: 3.861826
• 摩尔折射率: 121.5796 cm^3
• 极化性: 47.028427 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 4.41
• LOG S: -5.85
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7