N-cyclopentyl-3-(dimethyl-1,2-oxazol-4-yl)-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)propanamide

• ChemBase编号: 440979
• 分子式: C28H41N3O2
• 平均质量: 451.64404
• 单一同位素质量: 451.31987757
• SMILES: c1(c(onc1C)C)CCC(=O)N(CC1CCN(CCc2c(C)cccc2)CC1)C1CCCC1
• Canonical SMILES: O=C(N(C1CCCC1)CC1CCN(CC1)CCc1ccccc1C)CCc1c(C)noc1C
• InChI: InChI=1S/C28H41N3O2/c1-21-8-4-5-9-25(21)16-19-30-17-14-24(15-18-30)20-31(26-10-6-7-11-26)28(32)13-12-27-22(2)29-33-23(27)3/h4-5,8-9,24,26H,6-7,10-20H2,1-3H3
• InChIKey: BVXKAJJFDLVYCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3-(dimethyl-1,2-oxazol-4-yl)-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)propanamide
• IUPAC传统名: N-cyclopentyl-3-(dimethyl-1,2-oxazol-4-yl)-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)propanamide
• 别名: N-cyclopentyl-3-(3,5-dimethyl-4-isoxazolyl)-N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4403856
• LogD (pH = 7.4): 2.8793468
• Log P: 4.7601137
• 摩尔折射率: 135.8565 cm^3
• 极化性: 51.863075 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.18
• LOG S: -5.5
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 9