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

• ChemBase编号: 605236
• 分子式: C28H39N3O2
• 平均质量: 449.62816
• 单一同位素质量: 449.3042275
• SMILES: c1(C(=O)N(CC2CCN(CCc3c(C)cccc3)CC2)C2CCCC2)c(=O)[nH]c(cc1C)C
• Canonical SMILES: Cc1cc(C)[nH]c(=O)c1C(=O)N(C1CCCC1)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C28H39N3O2/c1-20-8-4-5-9-24(20)14-17-30-15-12-23(13-16-30)19-31(25-10-6-7-11-25)28(33)26-21(2)18-22(3)29-27(26)32/h4-5,8-9,18,23,25H,6-7,10-17,19H2,1-3H3,(H,29,32)
• InChIKey: XJXHLVZEULLKLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-4,6-dimethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-cyclopentyl-4,6-dimethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-cyclopentyl-4,6-dimethyl-N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

Provided by Chembridge

• Log P: 3.91
• LOG S: -5.38
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 136.9274 cm^3
• 极化性: 51.97468 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 11.04157
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.73905516
• LogD (pH = 7.4): 2.1780996
• Log P: 3.9484859