N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-3-(1H-pyrazol-1-yl)propanamide

• ChemBase编号: 774614
• 分子式: C26H38N4O
• 平均质量: 422.60612
• 单一同位素质量: 422.30456186
• SMILES: N(C(=O)CCn1nccc1)(CC1CCN(CCc2c(C)cccc2)CC1)C1CCCC1
• Canonical SMILES: O=C(N(C1CCCC1)CC1CCN(CC1)CCc1ccccc1C)CCn1cccn1
• InChI: InChI=1S/C26H38N4O/c1-22-7-2-3-8-24(22)13-19-28-17-11-23(12-18-28)21-30(25-9-4-5-10-25)26(31)14-20-29-16-6-15-27-29/h2-3,6-8,15-16,23,25H,4-5,9-14,17-21H2,1H3
• InChIKey: MMRKJMSDGXRWCK-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-(1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-3-(pyrazol-1-yl)propanamide
• 别名: N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)-3-(1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• 摩尔折射率: 138.4521 cm^3
• 极化性: 49.173954 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.80536723
• LogD (pH = 7.4): 2.2444081
• Log P: 4.125176

Provided by Chembridge

• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 4
• 质子供体: 0
• Log P: 4.58
• LOG S: -4.7