N-(3-ethylphenyl)-4-[2-(3-methoxyphenoxy)ethyl]piperazine-1-carboxamide

• ChemBase编号: 493701
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: C(=O)(N1CCN(CC1)CCOc1cc(OC)ccc1)Nc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)NC(=O)N1CCN(CC1)CCOc1cccc(c1)OC
• InChI: InChI=1S/C22H29N3O3/c1-3-18-6-4-7-19(16-18)23-22(26)25-12-10-24(11-13-25)14-15-28-21-9-5-8-20(17-21)27-2/h4-9,16-17H,3,10-15H2,1-2H3,(H,23,26)
• InChIKey: UTIKEJFPNHGKAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-ethylphenyl)-4-[2-(3-methoxyphenoxy)ethyl]piperazine-1-carboxamide
• IUPAC传统名: N-(3-ethylphenyl)-4-[2-(3-methoxyphenoxy)ethyl]piperazine-1-carboxamide
• 别名: N-(3-ethylphenyl)-4-[2-(3-methoxyphenoxy)ethyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.404765
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4906075
• LogD (pH = 7.4): 3.5532396
• Log P: 3.6162508
• 摩尔折射率: 112.0988 cm^3
• 极化性: 42.742496 Å^3
• 极化表面积: 54.04 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: 4
• 质子供体: 1
• Log P: 3.4
• LOG S: -4.9
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 7