N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 587793
• 分子式: C25H34N4O3
• 平均质量: 438.56246
• 单一同位素质量: 438.26309097
• SMILES: c1(C(=O)N(CC2CCN(CCc3c(C)cccc3)CC2)C2CCCC2)cc(=O)[nH]c(=O)[nH]1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)N(C1CCCC1)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C25H34N4O3/c1-18-6-2-3-7-20(18)12-15-28-13-10-19(11-14-28)17-29(21-8-4-5-9-21)24(31)22-16-23(30)27-25(32)26-22/h2-3,6-7,16,19,21H,4-5,8-15,17H2,1H3,(H2,26,27,30,32)
• InChIKey: LDZZJXNVCXZVBW-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)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-2,6-dioxo-1,3-dihydropyrimidine-4-carboxamide
• 别名: N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.687155
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.53648674
• LogD (pH = 7.4): 0.8900298
• Log P: 1.9236201
• 摩尔折射率: 125.9813 cm^3
• 极化性: 47.892296 Å^3
• 极化表面积: 81.75 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: 2
• Log P: 2.85
• LOG S: -4.65
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 7