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

• ChemBase编号: 752519
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1(Cc2c(C)cccc2)CCC(CN(CC(=O)O)CC2OCCC2)CC1
• Canonical SMILES: OC(=O)CN(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C21H32N2O3/c1-17-5-2-3-6-19(17)14-22-10-8-18(9-11-22)13-23(16-21(24)25)15-20-7-4-12-26-20/h2-3,5-6,18,20H,4,7-16H2,1H3,(H,24,25)
• InChIKey: XOMDBWKOLYBTKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.8203532
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1249535
• LogD (pH = 7.4): -1.537208
• Log P: -0.086382404
• 摩尔折射率: 104.2503 cm^3
• 极化性: 40.6695 Å^3
• 极化表面积: 53.01 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: 5
• 质子供体: 1
• Log P: 2.64
• LOG S: -6.15
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8