4-(cyclopropylmethyl)-N-[4-(2-methoxyphenoxy)phenyl]piperazine-1-carboxamide

• ChemBase编号: 831946
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C(=O)(N1CCN(CC2CC2)CC1)Nc1ccc(Oc2c(OC)cccc2)cc1
• Canonical SMILES: COc1ccccc1Oc1ccc(cc1)NC(=O)N1CCN(CC1)CC1CC1
• InChI: InChI=1S/C22H27N3O3/c1-27-20-4-2-3-5-21(20)28-19-10-8-18(9-11-19)23-22(26)25-14-12-24(13-15-25)16-17-6-7-17/h2-5,8-11,17H,6-7,12-16H2,1H3,(H,23,26)
• InChIKey: LIDAVTGIXCBYPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-N-[4-(2-methoxyphenoxy)phenyl]piperazine-1-carboxamide
• IUPAC传统名: 4-(cyclopropylmethyl)-N-[4-(2-methoxyphenoxy)phenyl]piperazine-1-carboxamide
• 别名: 4-(cyclopropylmethyl)-N-[4-(2-methoxyphenoxy)phenyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.8591795
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0842937
• LogD (pH = 7.4): 2.7980855
• Log P: 3.2950757
• 摩尔折射率: 110.0872 cm^3
• 极化性: 42.14705 Å^3
• 极化表面积: 54.04 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: 1
• Log P: 2.03
• LOG S: -3.71
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6