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

• ChemBase编号: 530945
• 分子式: C22H32FN3O
• 平均质量: 373.5073832
• 单一同位素质量: 373.25294088
• SMILES: N1(C(=O)CC2CCCC2)CC(N2CCN(c3ccc(cc3)F)CC2)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)CC1CCCC1
• InChI: InChI=1S/C22H32FN3O/c23-19-7-9-20(10-8-19)24-12-14-25(15-13-24)21-6-3-11-26(17-21)22(27)16-18-4-1-2-5-18/h7-10,18,21H,1-6,11-17H2
• InChIKey: XVCVQRHVYPJAIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-1-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-cyclopentyl-1-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}ethanone
• 别名: 1-[1-(cyclopentylacetyl)-3-piperidinyl]-4-(4-fluorophenyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.543883
• LogD (pH = 7.4): 3.2215028
• Log P: 3.6397495
• 摩尔折射率: 107.4309 cm^3
• 极化性: 41.13326 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: 3.23
• LOG S: -4.12
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4