1-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]-4-(2-methoxyphenyl)piperazine

• ChemBase编号: 507269
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: c1(C(=O)N2CC(N3CCN(c4c(OC)cccc4)CC3)CCC2)c(cc([nH]1)C)C
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)c1[nH]c(cc1C)C
• InChI: InChI=1S/C23H32N4O2/c1-17-15-18(2)24-22(17)23(28)27-10-6-7-19(16-27)25-11-13-26(14-12-25)20-8-4-5-9-21(20)29-3/h4-5,8-9,15,19,24H,6-7,10-14,16H2,1-3H3
• InChIKey: VWIOVGXOPHRICC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]-4-(2-methoxyphenyl)piperazine
• IUPAC传统名: 1-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]-4-(2-methoxyphenyl)piperazine
• 别名: 1-{1-[(3,5-dimethyl-1H-pyrrol-2-yl)carbonyl]-3-piperidinyl}-4-(2-methoxyphenyl)piperazine

理论计算性质

JChem

• Acid pKa: 15.075935
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1868066
• LogD (pH = 7.4): 2.7645755
• Log P: 3.0488837
• 摩尔折射率: 117.9991 cm^3
• 极化性: 44.29619 Å^3
• 极化表面积: 51.81 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: 3
• 质子供体: 1
• Log P: 2.56
• LOG S: -4.98
• 极化表面积: 51.81 Å^2
• 可自由旋转的化学键: 3