1-(4-methoxyphenyl)-4-[1-(3-methylbut-2-en-1-yl)piperidin-3-yl]piperazine

• ChemBase编号: 700538
• 分子式: C21H33N3O
• 平均质量: 343.50622
• 单一同位素质量: 343.26236269
• SMILES: N1(C2CN(CC=C(C)C)CCC2)CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)CC=C(C)C
• InChI: InChI=1S/C21H33N3O/c1-18(2)10-12-22-11-4-5-20(17-22)24-15-13-23(14-16-24)19-6-8-21(25-3)9-7-19/h6-10,20H,4-5,11-17H2,1-3H3
• InChIKey: JYRAEADDLDSQDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-4-[1-(3-methylbut-2-en-1-yl)piperidin-3-yl]piperazine
• IUPAC传统名: 1-(4-methoxyphenyl)-4-[1-(3-methylbut-2-en-1-yl)piperidin-3-yl]piperazine
• 别名: 1-(4-methoxyphenyl)-4-[1-(3-methyl-2-buten-1-yl)-3-piperidinyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.13144372
• LogD (pH = 7.4): 1.7623773
• Log P: 3.616193
• 摩尔折射率: 107.3484 cm^3
• 极化性: 41.15318 Å^3
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.88
• LOG S: -2.62
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 4