2-{1-[1-(carbamoylmethyl)piperidin-4-yl]-N-[(2-methoxyphenyl)methyl]formamido}acetic acid

• ChemBase编号: 415466
• 分子式: C18H25N3O5
• 平均质量: 363.4082
• 单一同位素质量: 363.17942092
• SMILES: N(C(=O)C1CCN(CC(=O)N)CC1)(Cc1c(OC)cccc1)CC(=O)O
• Canonical SMILES: COc1ccccc1CN(C(=O)C1CCN(CC1)CC(=O)N)CC(=O)O
• InChI: InChI=1S/C18H25N3O5/c1-26-15-5-3-2-4-14(15)10-21(12-17(23)24)18(25)13-6-8-20(9-7-13)11-16(19)22/h2-5,13H,6-12H2,1H3,(H2,19,22)(H,23,24)
• InChIKey: IRPNAHFWGGENMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-(carbamoylmethyl)piperidin-4-yl]-N-[(2-methoxyphenyl)methyl]formamido}acetic acid
• IUPAC传统名: {1-[1-(carbamoylmethyl)piperidin-4-yl]-N-[(2-methoxyphenyl)methyl]formamido}acetic acid
• 别名: N-{[1-(2-amino-2-oxoethyl)-4-piperidinyl]carbonyl}-N-(2-methoxybenzyl)glycine

理论计算性质

JChem

• 极化性: 36.89086 Å^3
• 极化表面积: 113.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 3.629526
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.0681605
• LogD (pH = 7.4): -3.3688989
• Log P: -3.0739005
• 摩尔折射率: 95.0528 cm^3

Provided by Chembridge

• 极化表面积: 113.17 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 2
• Log P: 0.24
• LOG S: -3.37