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

• ChemBase编号: 680165
• 分子式: C23H35N3O
• 平均质量: 369.5435
• 单一同位素质量: 369.27801276
• SMILES: N1(C(=O)CCC2(CC2)C)CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)c1ccccc1C)CCC1(C)CC1
• InChI: InChI=1S/C23H35N3O/c1-19-6-3-4-8-21(19)25-16-14-24(15-17-25)20-7-5-13-26(18-20)22(27)9-10-23(2)11-12-23/h3-4,6,8,20H,5,7,9-18H2,1-2H3
• InChIKey: OTIJUDQQMVCWQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6693794
• LogD (pH = 7.4): 3.3791552
• Log P: 3.8659475
• 摩尔折射率: 112.1298 cm^3
• 极化性: 43.259716 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.34
• LOG S: -4.2
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5