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

• ChemBase编号: 380275
• 分子式: C24H37N3O
• 平均质量: 383.57008
• 单一同位素质量: 383.29366282
• SMILES: N1(C(=O)CCC2CCCC2)CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)c1ccccc1C)CCC1CCCC1
• InChI: InChI=1S/C24H37N3O/c1-20-7-2-5-11-23(20)26-17-15-25(16-18-26)22-10-6-14-27(19-22)24(28)13-12-21-8-3-4-9-21/h2,5,7,11,21-22H,3-4,6,8-10,12-19H2,1H3
• InChIKey: ITYOKDGVXUVNIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentyl-1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-cyclopentyl-1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}propan-1-one
• 别名: 1-[1-(3-cyclopentylpropanoyl)-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): 2.2584696
• LogD (pH = 7.4): 3.9682453
• Log P: 4.4550376
• 摩尔折射率: 116.8567 cm^3
• 极化性: 45.10434 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: 3.94
• LOG S: -4.63
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5