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

• ChemBase编号: 851322
• 分子式: C23H33N3O4
• 平均质量: 415.52582
• 单一同位素质量: 415.24710655
• SMILES: c1(C(=O)N2CCC(=O)NCC2)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)N1CCNC(=O)CC1)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H33N3O4/c1-29-19-6-7-21(20(16-19)23(28)26-14-10-22(27)24-11-15-26)30-18-8-12-25(13-9-18)17-4-2-3-5-17/h6-7,16-18H,2-5,8-15H2,1H3,(H,24,27)
• InChIKey: VOQTZMSUVAQYPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.8559885
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0751135
• LogD (pH = 7.4): -0.75414884
• Log P: 1.2976083
• 摩尔折射率: 115.2544 cm^3
• 极化性: 44.543068 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: 1.72
• LOG S: -2.12
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4