4-{2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxybenzoyl}-3,3-dimethylpiperazin-2-one

• ChemBase编号: 531643
• 分子式: C24H35N3O4
• 平均质量: 429.5524
• 单一同位素质量: 429.26275662
• SMILES: N1(C(=O)c2c(OC3CCN(CC3)C3CCCC3)ccc(c2)OC)C(C(=O)NCC1)(C)C
• Canonical SMILES: COc1ccc(c(c1)C(=O)N1CCNC(=O)C1(C)C)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C24H35N3O4/c1-24(2)23(29)25-12-15-27(24)22(28)20-16-19(30-3)8-9-21(20)31-18-10-13-26(14-11-18)17-6-4-5-7-17/h8-9,16-18H,4-7,10-15H2,1-3H3,(H,25,29)
• InChIKey: BGWPNEZBVBXWFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxybenzoyl}-3,3-dimethylpiperazin-2-one
• IUPAC传统名: 4-{2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxybenzoyl}-3,3-dimethylpiperazin-2-one
• 别名: 4-{2-[(1-cyclopentyl-4-piperidinyl)oxy]-5-methoxybenzoyl}-3,3-dimethyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.578378
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3104603
• LogD (pH = 7.4): 0.010874455
• Log P: 2.0621257
• 摩尔折射率: 119.7622 cm^3
• 极化性: 46.38075 Å^3
• 极化表面积: 71.11 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: 5
• 质子供体: 1
• Log P: 3.12
• LOG S: -2.55
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4