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

• ChemBase编号: 658587
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: N1(C(=O)c2ccc(CC3CNCCC3)cc2)CC(=O)N(CC1)C1CCCC1
• Canonical SMILES: O=C1CN(CCN1C1CCCC1)C(=O)c1ccc(cc1)CC1CCCNC1
• InChI: InChI=1S/C22H31N3O2/c26-21-16-24(12-13-25(21)20-5-1-2-6-20)22(27)19-9-7-17(8-10-19)14-18-4-3-11-23-15-18/h7-10,18,20,23H,1-6,11-16H2
• InChIKey: HXSHHDVCKHBICW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-[4-(piperidin-3-ylmethyl)benzoyl]piperazin-2-one
• IUPAC传统名: 1-cyclopentyl-4-[4-(piperidin-3-ylmethyl)benzoyl]piperazin-2-one
• 别名: 1-cyclopentyl-4-[4-(3-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): -1.0265098
• LogD (pH = 7.4): -0.46081227
• Log P: 2.2003953
• 摩尔折射率: 107.0192 cm^3
• 极化性: 41.252876 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: 1.56
• LOG S: -3.23
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4