4-{3-[(1-cyclopentylpiperidin-4-yl)oxy]benzoyl}-3,3-dimethylpiperazin-2-one

• ChemBase编号: 316720
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: N1(C(=O)c2cc(OC3CCN(CC3)C3CCCC3)ccc2)C(C(=O)NCC1)(C)C
• Canonical SMILES: O=C1NCCN(C1(C)C)C(=O)c1cccc(c1)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H33N3O3/c1-23(2)22(28)24-12-15-26(23)21(27)17-6-5-9-20(16-17)29-19-10-13-25(14-11-19)18-7-3-4-8-18/h5-6,9,16,18-19H,3-4,7-8,10-15H2,1-2H3,(H,24,28)
• InChIKey: KKVIJKLDTNFZLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(1-cyclopentylpiperidin-4-yl)oxy]benzoyl}-3,3-dimethylpiperazin-2-one
• IUPAC传统名: 4-{3-[(1-cyclopentylpiperidin-4-yl)oxy]benzoyl}-3,3-dimethylpiperazin-2-one
• 别名: 4-{3-[(1-cyclopentyl-4-piperidinyl)oxy]benzoyl}-3,3-dimethyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.560157
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1625909
• LogD (pH = 7.4): 0.13081078
• Log P: 2.219797
• 摩尔折射率: 113.299 cm^3
• 极化性: 43.852055 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 3.09
• LOG S: -2.92
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4