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

• ChemBase编号: 381119
• 分子式: C20H29FN2O3
• 平均质量: 364.4542632
• 单一同位素质量: 364.21622102
• SMILES: N1(Cc2c(F)cccc2)CCC(CN(CC(=O)O)CC2OCCC2)CC1
• Canonical SMILES: OC(=O)CN(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C20H29FN2O3/c21-19-6-2-1-4-17(19)13-22-9-7-16(8-10-22)12-23(15-20(24)25)14-18-5-3-11-26-18/h1-2,4,6,16,18H,3,5,7-15H2,(H,24,25)
• InChIKey: YZIUCHHSCXHMIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.7481486
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6870387
• LogD (pH = 7.4): -0.9324055
• Log P: -0.34269044
• 摩尔折射率: 99.4255 cm^3
• 极化性: 38.577217 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: 2.23
• LOG S: -5.83
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8