3-(1-{2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxybenzoyl}piperidin-2-yl)propan-1-ol

• ChemBase编号: 373459
• 分子式: C26H40N2O4
• 平均质量: 444.6068
• 单一同位素质量: 444.29880777
• SMILES: C(=O)(c1c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC)N1C(CCCO)CCCC1
• Canonical SMILES: OCCCC1CCCCN1C(=O)c1cc(OC)ccc1OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C26H40N2O4/c1-31-23-11-12-25(32-22-13-16-27(17-14-22)20-7-2-3-8-20)24(19-23)26(30)28-15-5-4-9-21(28)10-6-18-29/h11-12,19-22,29H,2-10,13-18H2,1H3
• InChIKey: HFGWRQBZXXEBPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxybenzoyl}piperidin-2-yl)propan-1-ol
• IUPAC传统名: 3-(1-{2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxybenzoyl}piperidin-2-yl)propan-1-ol
• 别名: 3-(1-{2-[(1-cyclopentyl-4-piperidinyl)oxy]-5-methoxybenzoyl}-2-piperidinyl)-1-propanol

理论计算性质

JChem

• Acid pKa: 15.972033
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.23794536
• LogD (pH = 7.4): 1.0830717
• Log P: 3.1347573
• 摩尔折射率: 127.335 cm^3
• 极化性: 49.463406 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.5
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 7