1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}-3-phenoxypropan-1-one

• ChemBase编号: 662139
• 分子式: C25H33N3O2
• 平均质量: 407.54842
• 单一同位素质量: 407.25727731
• SMILES: N1(C(=O)CCOc2ccccc2)CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)c1ccccc1C)CCOc1ccccc1
• InChI: InChI=1S/C25H33N3O2/c1-21-8-5-6-12-24(21)27-17-15-26(16-18-27)22-9-7-14-28(20-22)25(29)13-19-30-23-10-3-2-4-11-23/h2-6,8,10-12,22H,7,9,13-20H2,1H3
• InChIKey: YJGZFCIQIOUXSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}-3-phenoxypropan-1-one
• IUPAC传统名: 1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}-3-phenoxypropan-1-one
• 别名: 1-(2-methylphenyl)-4-[1-(3-phenoxypropanoyl)-3-piperidinyl]piperazine

理论计算性质

Provided by Chembridge

• LOG S: -4.19
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0
• Log P: 3.78

JChem

• 摩尔折射率: 121.7409 cm^3
• 极化性: 46.891907 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7102829
• LogD (pH = 7.4): 3.4200583
• Log P: 3.9068503