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

• ChemBase编号: 774562
• 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(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCC(CC1)N1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C28H40N4O/c1-23-8-3-4-10-26(23)31-20-18-29(19-21-31)25-9-7-15-32(22-25)24-13-16-30(17-14-24)27-11-5-6-12-28(27)33-2/h3-6,8,10-12,24-25H,7,9,13-22H2,1-2H3
• InChIKey: ATKMXCNNXUOSGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[1-(2-methoxyphenyl)piperidin-4-yl]piperidin-3-yl}-4-(2-methylphenyl)piperazine
• IUPAC传统名: 1-{1-[1-(2-methoxyphenyl)piperidin-4-yl]piperidin-3-yl}-4-(2-methylphenyl)piperazine
• 别名: 1'-(2-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): 1.0640974
• LogD (pH = 7.4): 2.364869
• Log P: 4.6862946
• 摩尔折射率: 139.221 cm^3
• 极化性: 53.17198 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: -5.11
• 极化表面积: 22.19 Å^2
• 可自由旋转的化学键: 4