1-methyl-2-{[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl}-1H-1,3-benzodiazole

• ChemBase编号: 444837
• 分子式: C24H31N5
• 平均质量: 389.53644
• 单一同位素质量: 389.25794602
• SMILES: c1(nc2c(n1C)cccc2)CN1CC(N2CCN(CC2)c2ccccc2)CCC1
• Canonical SMILES: Cn1c(CN2CCCC(C2)N2CCN(CC2)c2ccccc2)nc2c1cccc2
• InChI: InChI=1S/C24H31N5/c1-26-23-12-6-5-11-22(23)25-24(26)19-27-13-7-10-21(18-27)29-16-14-28(15-17-29)20-8-3-2-4-9-20/h2-6,8-9,11-12,21H,7,10,13-19H2,1H3
• InChIKey: MHAMWIPNYAOJKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-{[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl}-1H-1,3-benzodiazole
• IUPAC传统名: 1-methyl-2-{[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl}-1,3-benzodiazole
• 别名: 1-methyl-2-{[3-(4-phenyl-1-piperazinyl)-1-piperidinyl]methyl}-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7823354
• LogD (pH = 7.4): 2.6155825
• Log P: 3.7201922
• 摩尔折射率: 119.5138 cm^3
• 极化性: 47.22892 Å^3
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.35
• LOG S: -3.38
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 4