4-{4-[(1-cyclopentylpiperidin-4-yl)oxy]-3-methoxybenzoyl}-1,4-diazepane-1-carbaldehyde

• ChemBase编号: 525596
• 分子式: C24H35N3O4
• 平均质量: 429.5524
• 单一同位素质量: 429.26275662
• SMILES: C(=O)(N1CCN(C=O)CCC1)c1cc(c(OC2CCN(CC2)C2CCCC2)cc1)OC
• Canonical SMILES: O=CN1CCCN(CC1)C(=O)c1ccc(c(c1)OC)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C24H35N3O4/c1-30-23-17-19(24(29)27-12-4-11-25(18-28)15-16-27)7-8-22(23)31-21-9-13-26(14-10-21)20-5-2-3-6-20/h7-8,17-18,20-21H,2-6,9-16H2,1H3
• InChIKey: CSXKNYGQGKEIPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(1-cyclopentylpiperidin-4-yl)oxy]-3-methoxybenzoyl}-1,4-diazepane-1-carbaldehyde
• IUPAC传统名: 4-{4-[(1-cyclopentylpiperidin-4-yl)oxy]-3-methoxybenzoyl}-1,4-diazepane-1-carbaldehyde
• 别名: 4-{4-[(1-cyclopentyl-4-piperidinyl)oxy]-3-methoxybenzoyl}-1,4-diazepane-1-carbaldehyde

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.94001
• LogD (pH = 7.4): -0.59280956
• Log P: 1.4226787
• 摩尔折射率: 120.4167 cm^3
• 极化性: 46.38059 Å^3
• 极化表面积: 62.32 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: 1.03
• LOG S: -1.93
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 4