N-(4-chloro-2-methoxy-5-methylphenyl)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazine-1-carboxamide

• ChemBase编号: 362651
• 分子式: C19H28ClN3O3
• 平均质量: 381.89692
• 单一同位素质量: 381.18191945
• SMILES: C(=O)(N1CC(N(CC2CC2)CC1)CCO)Nc1c(cc(c(c1)C)Cl)OC
• Canonical SMILES: OCCC1CN(CCN1CC1CC1)C(=O)Nc1cc(C)c(cc1OC)Cl
• InChI: InChI=1S/C19H28ClN3O3/c1-13-9-17(18(26-2)10-16(13)20)21-19(25)23-7-6-22(11-14-3-4-14)15(12-23)5-8-24/h9-10,14-15,24H,3-8,11-12H2,1-2H3,(H,21,25)
• InChIKey: MMOFPIQEQXJEHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-chloro-2-methoxy-5-methylphenyl)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazine-1-carboxamide
• IUPAC传统名: N-(4-chloro-2-methoxy-5-methylphenyl)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazine-1-carboxamide
• 别名: N-(4-chloro-2-methoxy-5-methylphenyl)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.853413
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.034549385
• LogD (pH = 7.4): 1.7721876
• Log P: 2.3418791
• 摩尔折射率: 104.5203 cm^3
• 极化性: 39.785004 Å^3
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.68
• LOG S: -4.27
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 6