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

• ChemBase编号: 834140
• 分子式: C28H39N3O
• 平均质量: 433.62876
• 单一同位素质量: 433.30931288
• SMILES: N(C(=O)CCc1cnccc1)(CC1CCN(CCc2c(C)cccc2)CC1)C1CCCC1
• Canonical SMILES: O=C(N(C1CCCC1)CC1CCN(CC1)CCc1ccccc1C)CCc1cccnc1
• InChI: InChI=1S/C28H39N3O/c1-23-7-2-3-9-26(23)16-20-30-18-14-25(15-19-30)22-31(27-10-4-5-11-27)28(32)13-12-24-8-6-17-29-21-24/h2-3,6-9,17,21,25,27H,4-5,10-16,18-20,22H2,1H3
• InChIKey: FYITUDFOELKMIS-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-(pyridin-3-yl)propanamide
• IUPAC传统名: N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-3-(pyridin-3-yl)propanamide
• 别名: N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)-3-(3-pyridinyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4353786
• LogD (pH = 7.4): 2.964876
• Log P: 4.8469644
• 摩尔折射率: 132.5164 cm^3
• 极化性: 51.488667 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 4.49
• LOG S: -5.03
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 9