1-cyclopentyl-5-{4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl}piperidin-2-one

• ChemBase编号: 457440
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: N1(CC(C(=O)N2CCN(Cc3cc(OC)ccc3)CC2)CCC1=O)C1CCCC1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1)C(=O)C1CCC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C23H33N3O3/c1-29-21-8-4-5-18(15-21)16-24-11-13-25(14-12-24)23(28)19-9-10-22(27)26(17-19)20-6-2-3-7-20/h4-5,8,15,19-20H,2-3,6-7,9-14,16-17H2,1H3
• InChIKey: VKIVTSMWYOIUHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-5-{4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl}piperidin-2-one
• IUPAC传统名: 1-cyclopentyl-5-{4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl}piperidin-2-one
• 别名: 1-cyclopentyl-5-{[4-(3-methoxybenzyl)-1-piperazinyl]carbonyl}-2-piperidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.75241333
• LogD (pH = 7.4): 1.8135636
• Log P: 1.8763202
• 摩尔折射率: 112.9962 cm^3
• 极化性: 44.06629 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 3.1
• LOG S: -1.53
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4