N-cyclopropyl-4-{[3-(4-methoxyphenoxy)phenyl]methyl}piperazine-2-carboxamide

• ChemBase编号: 476112
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C1(C(=O)NC2CC2)NCCN(C1)Cc1cc(Oc2ccc(cc2)OC)ccc1
• Canonical SMILES: COc1ccc(cc1)Oc1cccc(c1)CN1CCNC(C1)C(=O)NC1CC1
• InChI: InChI=1S/C22H27N3O3/c1-27-18-7-9-19(10-8-18)28-20-4-2-3-16(13-20)14-25-12-11-23-21(15-25)22(26)24-17-5-6-17/h2-4,7-10,13,17,21,23H,5-6,11-12,14-15H2,1H3,(H,24,26)
• InChIKey: RZGBILOLVDQQGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-{[3-(4-methoxyphenoxy)phenyl]methyl}piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-4-{[3-(4-methoxyphenoxy)phenyl]methyl}piperazine-2-carboxamide
• 别名: N-cyclopropyl-4-[3-(4-methoxyphenoxy)benzyl]-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.110519
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.29406458
• LogD (pH = 7.4): 1.4636081
• Log P: 2.2935677
• 摩尔折射率: 107.8201 cm^3
• 极化性: 42.546745 Å^3
• 极化表面积: 62.83 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: 2.13
• LOG S: -3.8
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 7