2-({2-[4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl}amino)acetic acid

• ChemBase编号: 692136
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: C(=O)(N1CC(N(CC2CC2)CC1)CCO)c1c(NCC(=O)O)cccc1
• Canonical SMILES: OCCC1CN(CCN1CC1CC1)C(=O)c1ccccc1NCC(=O)O
• InChI: InChI=1S/C19H27N3O4/c23-10-7-15-13-22(9-8-21(15)12-14-5-6-14)19(26)16-3-1-2-4-17(16)20-11-18(24)25/h1-4,14-15,20,23H,5-13H2,(H,24,25)
• InChIKey: DNDWYVFUNXNGCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl}amino)acetic acid
• IUPAC传统名: ({2-[4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl}amino)acetic acid
• 别名: [(2-{[4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]carbonyl}phenyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 3.639036
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.7915918
• LogD (pH = 7.4): -1.9170685
• Log P: -1.7915788
• 摩尔折射率: 100.0282 cm^3
• 极化性: 37.63594 Å^3
• 极化表面积: 93.11 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: 3
• Log P: -0.91
• LOG S: -2.37
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 8