1-(4-methoxyphenyl)-2,2-dimethyl-4-(pyrrolidin-3-ylmethyl)piperazine

• ChemBase编号: 656887
• 分子式: C18H29N3O
• 平均质量: 303.44236
• 单一同位素质量: 303.23106256
• SMILES: N1(C(CN(CC2CNCC2)CC1)(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1(C)C)CC1CNCC1
• InChI: InChI=1S/C18H29N3O/c1-18(2)14-20(13-15-8-9-19-12-15)10-11-21(18)16-4-6-17(22-3)7-5-16/h4-7,15,19H,8-14H2,1-3H3
• InChIKey: PCAPVYMLUTUKNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-2,2-dimethyl-4-(pyrrolidin-3-ylmethyl)piperazine
• IUPAC传统名: 1-(4-methoxyphenyl)-2,2-dimethyl-4-(pyrrolidin-3-ylmethyl)piperazine
• 别名: 1-(4-methoxyphenyl)-2,2-dimethyl-4-(3-pyrrolidinylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.415607
• LogD (pH = 7.4): -1.5960068
• Log P: 2.1692367
• 摩尔折射率: 92.3315 cm^3
• 极化性: 35.85315 Å^3
• 极化表面积: 27.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.51
• LOG S: -2.55
• 极化表面积: 27.74 Å^2
• 可自由旋转的化学键: 4