2-[cyclopentyl({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)amino]acetic acid

• ChemBase编号: 733885
• 分子式: C22H34N2O2
• 平均质量: 358.51756
• 单一同位素质量: 358.26202834
• SMILES: N(CC(=O)O)(CC1CCN(CCc2c(C)cccc2)CC1)C1CCCC1
• Canonical SMILES: OC(=O)CN(C1CCCC1)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C22H34N2O2/c1-18-6-2-3-7-20(18)12-15-23-13-10-19(11-14-23)16-24(17-22(25)26)21-8-4-5-9-21/h2-3,6-7,19,21H,4-5,8-17H2,1H3,(H,25,26)
• InChIKey: JLZULVWCQQCWIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[cyclopentyl({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)amino]acetic acid
• IUPAC传统名: [cyclopentyl({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)amino]acetic acid
• 别名: N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)glycine

理论计算性质

JChem

• Acid pKa: 1.9182615
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9739262
• LogD (pH = 7.4): -0.47107086
• Log P: 1.2341496
• 摩尔折射率: 107.1638 cm^3
• 极化性: 41.753384 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.47
• LOG S: -7.7
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 8