(1-{2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxybenzoyl}piperidin-2-yl)methanol

• ChemBase编号: 845567
• 分子式: C24H36N2O4
• 平均质量: 416.55364
• 单一同位素质量: 416.26750764
• SMILES: C(=O)(c1c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC)N1C(CO)CCCC1
• Canonical SMILES: COc1ccc(c(c1)C(=O)N1CCCCC1CO)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C24H36N2O4/c1-29-21-9-10-23(22(16-21)24(28)26-13-5-4-8-19(26)17-27)30-20-11-14-25(15-12-20)18-6-2-3-7-18/h9-10,16,18-20,27H,2-8,11-15,17H2,1H3
• InChIKey: DQWKVIUEPIVQSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.093941
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.81524915
• LogD (pH = 7.4): 0.5058185
• Log P: 2.5574348
• 摩尔折射率: 117.825 cm^3
• 极化性: 45.783123 Å^3
• 极化表面积: 62.24 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: 2.88
• LOG S: -3.55
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 5