3-chloro-N-cyclopentyl-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 511633
• 分子式: C23H28ClN3O2
• 平均质量: 413.94032
• 单一同位素质量: 413.18700483
• SMILES: C(=O)(c1cc(c(OC2CCN(Cc3ncccc3)CC2)cc1)Cl)NC1CCCC1
• Canonical SMILES: Clc1cc(ccc1OC1CCN(CC1)Cc1ccccn1)C(=O)NC1CCCC1
• InChI: InChI=1S/C23H28ClN3O2/c24-21-15-17(23(28)26-18-5-1-2-6-18)8-9-22(21)29-20-10-13-27(14-11-20)16-19-7-3-4-12-25-19/h3-4,7-9,12,15,18,20H,1-2,5-6,10-11,13-14,16H2,(H,26,28)
• InChIKey: SDEAJUZQOSBDRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-cyclopentyl-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: 3-chloro-N-cyclopentyl-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• 别名: 3-chloro-N-cyclopentyl-4-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 14.789039
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8882871
• LogD (pH = 7.4): 3.2973015
• Log P: 3.4637163
• 摩尔折射率: 115.0989 cm^3
• 极化性: 44.74216 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 3.5
• LOG S: -5.66
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6