4-{5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]benzoyl}-1,4-diazepane-1-carbaldehyde

• ChemBase编号: 518435
• 分子式: C23H32ClN3O3
• 平均质量: 433.97148
• 单一同位素质量: 433.21321958
• SMILES: c1(C(=O)N2CCN(C=O)CCC2)c(OC2CCN(CC2)C2CCCC2)ccc(c1)Cl
• Canonical SMILES: O=CN1CCCN(CC1)C(=O)c1cc(Cl)ccc1OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H32ClN3O3/c24-18-6-7-22(30-20-8-12-26(13-9-20)19-4-1-2-5-19)21(16-18)23(29)27-11-3-10-25(17-28)14-15-27/h6-7,16-17,19-20H,1-5,8-15H2
• InChIKey: HCXKNXQYJZHCHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1818398
• LogD (pH = 7.4): 0.1563437
• Log P: 2.1843946
• 摩尔折射率: 118.7583 cm^3
• 极化性: 45.735638 Å^3
• 极化表面积: 53.09 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: 0
• Log P: 2.11
• LOG S: -2.83
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4