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

• ChemBase编号: 480428
• 分子式: C24H35N3O4
• 平均质量: 429.5524
• 单一同位素质量: 429.26275662
• SMILES: C(=O)(N1C(C(=O)NCC1)CC)c1c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: CCC1C(=O)NCCN1C(=O)c1cc(OC)ccc1OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C24H35N3O4/c1-3-21-23(28)25-12-15-27(21)24(29)20-16-19(30-2)8-9-22(20)31-18-10-13-26(14-11-18)17-6-4-5-7-17/h8-9,16-18,21H,3-7,10-15H2,1-2H3,(H,25,28)
• InChIKey: SMIPUCMLHCVXAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.626296
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2207292
• LogD (pH = 7.4): 0.100536145
• Log P: 2.1518822
• 摩尔折射率: 119.5729 cm^3
• 极化性: 46.380775 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.13
• LOG S: -2.34
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4