1-(cyclopropylmethyl)-4-[2-(3-methoxyphenyl)ethyl]piperazine

• ChemBase编号: 472142
• 分子式: C17H26N2O
• 平均质量: 274.40114
• 单一同位素质量: 274.20451346
• SMILES: N1(CC2CC2)CCN(CCc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CCN1CCN(CC1)CC1CC1
• InChI: InChI=1S/C17H26N2O/c1-20-17-4-2-3-15(13-17)7-8-18-9-11-19(12-10-18)14-16-5-6-16/h2-4,13,16H,5-12,14H2,1H3
• InChIKey: ZCFOPKRDCDRFRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-4-[2-(3-methoxyphenyl)ethyl]piperazine
• IUPAC传统名: 1-(cyclopropylmethyl)-4-[2-(3-methoxyphenyl)ethyl]piperazine
• 别名: 1-(cyclopropylmethyl)-4-[2-(3-methoxyphenyl)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.51878333
• LogD (pH = 7.4): 1.0846499
• Log P: 2.6733294
• 摩尔折射率: 83.811 cm^3
• 极化性: 32.80338 Å^3
• 极化表面积: 15.71 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: 3
• 质子供体: 0
• Log P: 2.23
• LOG S: -1.11
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5