1-(4-methoxyphenyl)-4-[1-(4-methylpent-3-en-1-yl)piperidin-3-yl]piperazine

• ChemBase编号: 619563
• 分子式: C22H35N3O
• 平均质量: 357.5328
• 单一同位素质量: 357.27801276
• SMILES: N1(C2CN(CCC=C(C)C)CCC2)CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)CCC=C(C)C
• InChI: InChI=1S/C22H35N3O/c1-19(2)6-4-12-23-13-5-7-21(18-23)25-16-14-24(15-17-25)20-8-10-22(26-3)11-9-20/h6,8-11,21H,4-5,7,12-18H2,1-3H3
• InChIKey: YPOPDSHBZXRDAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-4-[1-(4-methylpent-3-en-1-yl)piperidin-3-yl]piperazine
• IUPAC传统名: 1-(4-methoxyphenyl)-4-[1-(4-methylpent-3-en-1-yl)piperidin-3-yl]piperazine
• 别名: 1-(4-methoxyphenyl)-4-[1-(4-methyl-3-penten-1-yl)-3-piperidinyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子供体: 0
• LogD (pH = 5.5): 0.26175222
• LogD (pH = 7.4): 1.5158982
• Log P: 3.9048543
• 摩尔折射率: 112.1034 cm^3
• 极化性: 42.998997 Å^3
• 极化表面积: 18.95 Å^2

Provided by Chembridge

• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0
• Log P: 4.5
• LOG S: -4.64