1-[(4-chlorophenyl)methyl]-5-[4-(cyclopentylmethyl)piperazine-1-carbonyl]piperidin-2-one

• ChemBase编号: 328596
• 分子式: C23H32ClN3O2
• 平均质量: 417.97208
• 单一同位素质量: 417.21830496
• SMILES: N1(C(=O)CCC(C(=O)N2CCN(CC3CCCC3)CC2)C1)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1CC(CCC1=O)C(=O)N1CCN(CC1)CC1CCCC1
• InChI: InChI=1S/C23H32ClN3O2/c24-21-8-5-19(6-9-21)16-27-17-20(7-10-22(27)28)23(29)26-13-11-25(12-14-26)15-18-3-1-2-4-18/h5-6,8-9,18,20H,1-4,7,10-17H2
• InChIKey: RWSULSOPYXMESI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-5-[4-(cyclopentylmethyl)piperazine-1-carbonyl]piperidin-2-one
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-5-[4-(cyclopentylmethyl)piperazine-1-carbonyl]piperidin-2-one
• 别名: 1-(4-chlorobenzyl)-5-{[4-(cyclopentylmethyl)-1-piperazinyl]carbonyl}-2-piperidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4134898
• LogD (pH = 7.4): 2.1842592
• Log P: 2.953049
• 摩尔折射率: 116.0686 cm^3
• 极化性: 45.255295 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 4.23
• LOG S: -2.55
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5