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

• ChemBase编号: 770319
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: N1(C(=O)c2cc(NCC(=O)O)ccc2)CC(N(CC2CC2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC1CC1)C(=O)c1cccc(c1)NCC(=O)O
• InChI: InChI=1S/C19H27N3O4/c23-9-6-17-13-22(8-7-21(17)12-14-4-5-14)19(26)15-2-1-3-16(10-15)20-11-18(24)25/h1-3,10,14,17,20,23H,4-9,11-13H2,(H,24,25)
• InChIKey: RRKCDGRPHWFPDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.0947227
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.5014725
• LogD (pH = 7.4): -2.5616658
• Log P: -2.4513886
• 摩尔折射率: 100.0282 cm^3
• 极化性: 37.634842 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