4-[(2-chloro-5-methoxy-4-propoxyphenyl)methyl]-N-cyclopropylpiperazine-2-carboxamide

• ChemBase编号: 819720
• 分子式: C19H28ClN3O3
• 平均质量: 381.89692
• 单一同位素质量: 381.18191945
• SMILES: C1(C(=O)NC2CC2)NCCN(Cc2c(cc(c(c2)OC)OCCC)Cl)C1
• Canonical SMILES: CCCOc1cc(Cl)c(cc1OC)CN1CCNC(C1)C(=O)NC1CC1
• InChI: InChI=1S/C19H28ClN3O3/c1-3-8-26-18-10-15(20)13(9-17(18)25-2)11-23-7-6-21-16(12-23)19(24)22-14-4-5-14/h9-10,14,16,21H,3-8,11-12H2,1-2H3,(H,22,24)
• InChIKey: GYIGIVNZWUNAOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-chloro-5-methoxy-4-propoxyphenyl)methyl]-N-cyclopropylpiperazine-2-carboxamide
• IUPAC传统名: 4-[(2-chloro-5-methoxy-4-propoxyphenyl)methyl]-N-cyclopropylpiperazine-2-carboxamide
• 别名: 4-(2-chloro-5-methoxy-4-propoxybenzyl)-N-cyclopropyl-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.132234
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.14861195
• LogD (pH = 7.4): 1.566474
• Log P: 2.1189842
• 摩尔折射率: 102.1199 cm^3
• 极化性: 40.306507 Å^3
• 极化表面积: 62.83 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: 2
• Log P: 2.44
• LOG S: -4.07
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 8