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

• ChemBase编号: 389368
• 分子式: C24H37N3O3
• 平均质量: 415.56888
• 单一同位素质量: 415.28349206
• SMILES: c1(C(=O)N2CC(N(CC2)C)C)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)N1CCN(C(C1)C)C)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C24H37N3O3/c1-18-17-27(15-14-25(18)2)24(28)22-16-21(29-3)8-9-23(22)30-20-10-12-26(13-11-20)19-6-4-5-7-19/h8-9,16,18-20H,4-7,10-15,17H2,1-3H3
• InChIKey: FTODJFGJQSJMCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.2871456
• LogD (pH = 7.4): 0.40200227
• Log P: 2.6010983
• 摩尔折射率: 120.1894 cm^3
• 极化性: 46.685936 Å^3
• 极化表面积: 45.25 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: 0
• Log P: 3.25
• LOG S: -2.43
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 4