methyl 3-{[4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazine-1-carbonyl]amino}benzoate

• ChemBase编号: 681933
• 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)Nc1cc(C(=O)OC)ccc1
• Canonical SMILES: OCCC1CN(CCN1CC1CC1)C(=O)Nc1cccc(c1)C(=O)OC
• InChI: InChI=1S/C19H27N3O4/c1-26-18(24)15-3-2-4-16(11-15)20-19(25)22-9-8-21(12-14-5-6-14)17(13-22)7-10-23/h2-4,11,14,17,23H,5-10,12-13H2,1H3,(H,20,25)
• InChIKey: GFRXDEOMNWLLTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.98913
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9315163
• LogD (pH = 7.4): 0.8082161
• Log P: 1.3855613
• 摩尔折射率: 100.2364 cm^3
• 极化性: 38.04993 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.51
• LOG S: -3.12
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 7