1-cyclopentyl-4-(4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzoyl)piperazine

• ChemBase编号: 383922
• 分子式: C27H36N4O2
• 平均质量: 448.60034
• 单一同位素质量: 448.28382641
• SMILES: C(=O)(N1CCN(CC1)C1CCCC1)c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1)N1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C27H36N4O2/c32-27(31-19-17-30(18-20-31)24-6-1-2-7-24)22-8-10-25(11-9-22)33-26-12-15-29(16-13-26)21-23-5-3-4-14-28-23/h3-5,8-11,14,24,26H,1-2,6-7,12-13,15-21H2
• InChIKey: QOEJCXOATNTQFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-(4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzoyl)piperazine
• IUPAC传统名: 1-cyclopentyl-4-(4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzoyl)piperazine
• 别名: 1-cyclopentyl-4-(4-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}benzoyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0586709
• LogD (pH = 7.4): 2.147892
• Log P: 2.9304671
• 摩尔折射率: 131.2409 cm^3
• 极化性: 51.02346 Å^3
• 极化表面积: 48.91 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: 0
• Log P: 3.17
• LOG S: -3.33
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 6