1-cyclopentyl-4-[3-(piperidin-4-ylmethyl)benzoyl]piperazin-2-one

• ChemBase编号: 512649
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: N1(C(=O)c2cc(CC3CCNCC3)ccc2)CC(=O)N(CC1)C1CCCC1
• Canonical SMILES: O=C1CN(CCN1C1CCCC1)C(=O)c1cccc(c1)CC1CCNCC1
• InChI: InChI=1S/C22H31N3O2/c26-21-16-24(12-13-25(21)20-6-1-2-7-20)22(27)19-5-3-4-18(15-19)14-17-8-10-23-11-9-17/h3-5,15,17,20,23H,1-2,6-14,16H2
• InChIKey: VYBJMPYRLHEHDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-[3-(piperidin-4-ylmethyl)benzoyl]piperazin-2-one
• IUPAC传统名: 1-cyclopentyl-4-[3-(piperidin-4-ylmethyl)benzoyl]piperazin-2-one
• 别名: 1-cyclopentyl-4-[3-(4-piperidinylmethyl)benzoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.417675
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1091248
• LogD (pH = 7.4): -0.6522148
• Log P: 2.1224415
• 摩尔折射率: 107.0962 cm^3
• 极化性: 41.252968 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.23
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4