6-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidine-1-carbonyl}-2-methyl-1H-1,3-benzodiazole

• ChemBase编号: 335037
• 分子式: C25H31N5O2
• 平均质量: 433.54594
• 单一同位素质量: 433.24777526
• SMILES: N1(C(=O)c2cc3[nH]c(nc3cc2)C)CC(N2CCN(c3c(OC)cccc3)CC2)CCC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)c1ccc2c(c1)[nH]c(n2)C
• InChI: InChI=1S/C25H31N5O2/c1-18-26-21-10-9-19(16-22(21)27-18)25(31)30-11-5-6-20(17-30)28-12-14-29(15-13-28)23-7-3-4-8-24(23)32-2/h3-4,7-10,16,20H,5-6,11-15,17H2,1-2H3,(H,26,27)
• InChIKey: GRJCJEHFVJBBLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidine-1-carbonyl}-2-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 5-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidine-1-carbonyl}-2-methyl-3H-1,3-benzodiazole
• 别名: 6-({3-[4-(2-methoxyphenyl)-1-piperazinyl]-1-piperidinyl}carbonyl)-2-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.357614
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.41173607
• LogD (pH = 7.4): 2.4822502
• Log P: 2.7453387
• 摩尔折射率: 126.5231 cm^3
• 极化性: 49.144367 Å^3
• 极化表面积: 64.7 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: 1
• Log P: 2.56
• LOG S: -5.02
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 3