N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-3-(propan-2-yl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 624669
• 分子式: C27H39N3O2
• 平均质量: 437.61746
• 单一同位素质量: 437.3042275
• SMILES: c1(C(=O)N(CC2CCN(CCc3c(C)cccc3)CC2)C2CCCC2)cc(no1)C(C)C
• Canonical SMILES: O=C(N(C1CCCC1)CC1CCN(CC1)CCc1ccccc1C)c1onc(c1)C(C)C
• InChI: InChI=1S/C27H39N3O2/c1-20(2)25-18-26(32-28-25)27(31)30(24-10-6-7-11-24)19-22-12-15-29(16-13-22)17-14-23-9-5-4-8-21(23)3/h4-5,8-9,18,20,22,24H,6-7,10-17,19H2,1-3H3
• InChIKey: RMPLYPPLRKLKOV-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)-3-(propan-2-yl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-cyclopentyl-3-isopropyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-1,2-oxazole-5-carboxamide
• 别名: N-cyclopentyl-3-isopropyl-N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)-5-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9796678
• LogD (pH = 7.4): 3.4185755
• Log P: 5.2993417
• 摩尔折射率: 131.1333 cm^3
• 极化性: 49.889767 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.83
• LOG S: -5.64
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 7