1-{1-[1-(3-methoxyphenyl)piperidin-4-yl]piperidin-3-yl}-4-(2-methylphenyl)piperazine

• ChemBase编号: 713713
• 分子式: C28H40N4O
• 平均质量: 448.6434
• 单一同位素质量: 448.32021192
• SMILES: N1(CC(N2CCN(c3c(C)cccc3)CC2)CCC1)C1CCN(c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)N1CCC(CC1)N1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C28H40N4O/c1-23-7-3-4-11-28(23)31-19-17-30(18-20-31)26-9-6-14-32(22-26)24-12-15-29(16-13-24)25-8-5-10-27(21-25)33-2/h3-5,7-8,10-11,21,24,26H,6,9,12-20,22H2,1-2H3
• InChIKey: OCGVDWPACUPGGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[1-(3-methoxyphenyl)piperidin-4-yl]piperidin-3-yl}-4-(2-methylphenyl)piperazine
• IUPAC传统名: 1-{1-[1-(3-methoxyphenyl)piperidin-4-yl]piperidin-3-yl}-4-(2-methylphenyl)piperazine
• 别名: 1'-(3-methoxyphenyl)-3-[4-(2-methylphenyl)-1-piperazinyl]-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0541452
• LogD (pH = 7.4): 2.305619
• Log P: 4.6862946
• 摩尔折射率: 139.221 cm^3
• 极化性: 53.170967 Å^3
• 极化表面积: 22.19 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: 4.1
• LOG S: -4.78
• 极化表面积: 22.19 Å^2
• 可自由旋转的化学键: 4