1-{3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-3-(2-methyl-1H-imidazol-1-yl)propan-1-one

• ChemBase编号: 335881
• 分子式: C23H33N5O2
• 平均质量: 411.54042
• 单一同位素质量: 411.26342532
• SMILES: N1(C(=O)CCn2c(ncc2)C)CC(N2CCN(c3ccc(cc3)OC)CC2)CCC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)CCn1ccnc1C
• InChI: InChI=1S/C23H33N5O2/c1-19-24-10-13-25(19)12-9-23(29)28-11-3-4-21(18-28)27-16-14-26(15-17-27)20-5-7-22(30-2)8-6-20/h5-8,10,13,21H,3-4,9,11-12,14-18H2,1-2H3
• InChIKey: MZBVOJPCZBDXLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-3-(2-methyl-1H-imidazol-1-yl)propan-1-one
• IUPAC传统名: 1-{3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-3-(2-methylimidazol-1-yl)propan-1-one
• 别名: 1-(4-methoxyphenyl)-4-{1-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5586275
• LogD (pH = 7.4): 0.91139734
• Log P: 1.6216997
• 摩尔折射率: 118.9919 cm^3
• 极化性: 45.533882 Å^3
• 极化表面积: 53.84 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: 1.48
• LOG S: -2.97
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 5