1-(4-methoxyphenyl)-4-(1-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-yl)piperazine

• ChemBase编号: 332603
• 分子式: C26H33N5O
• 平均质量: 431.57312
• 单一同位素质量: 431.2685107
• SMILES: n1(c(CN2CC(N3CCN(c4ccc(cc4)OC)CC3)CCC2)ccc1)c1cnccc1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)Cc1cccn1c1cccnc1
• InChI: InChI=1S/C26H33N5O/c1-32-26-10-8-22(9-11-26)29-15-17-30(18-16-29)24-6-3-13-28(20-24)21-25-7-4-14-31(25)23-5-2-12-27-19-23/h2,4-5,7-12,14,19,24H,3,6,13,15-18,20-21H2,1H3
• InChIKey: JVJLUKSUWOGKJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-4-(1-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-yl)piperazine
• IUPAC传统名: 1-(4-methoxyphenyl)-4-(1-{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}piperidin-3-yl)piperazine
• 别名: 1-(4-methoxyphenyl)-4-(1-{[1-(3-pyridinyl)-1H-pyrrol-2-yl]methyl}-3-piperidinyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.22898659
• LogD (pH = 7.4): 2.1277423
• Log P: 3.6432674
• 摩尔折射率: 140.3158 cm^3
• 极化性: 50.71096 Å^3
• 极化表面积: 36.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.53
• LOG S: -3.21
• 极化表面积: 36.77 Å^2
• 可自由旋转的化学键: 5