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

• ChemBase编号: 789760
• 分子式: C23H35N3O
• 平均质量: 369.5435
• 单一同位素质量: 369.27801276
• SMILES: N1(C(=O)CC2CCCC2)CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)c1ccccc1C)CC1CCCC1
• InChI: InChI=1S/C23H35N3O/c1-19-7-2-5-11-22(19)25-15-13-24(14-16-25)21-10-6-12-26(18-21)23(27)17-20-8-3-4-9-20/h2,5,7,11,20-21H,3-4,6,8-10,12-18H2,1H3
• InChIKey: DPFFRPPCOFXIJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-cyclopentyl-1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}ethanone
• 别名: 1-[1-(cyclopentylacetyl)-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): 1.813901
• LogD (pH = 7.4): 3.5236766
• Log P: 4.010469
• 摩尔折射率: 112.2557 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.41
• LOG S: -4.39
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4