5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide

• ChemBase编号: 580638
• 分子式: C22H28ClN3O2S
• 平均质量: 433.99462
• 单一同位素质量: 433.15907583
• SMILES: c1(c(OC2CCN(CC2)C2CCCC2)ccc(c1)Cl)C(=O)NCCc1ncsc1
• Canonical SMILES: Clc1ccc(c(c1)C(=O)NCCc1cscn1)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C22H28ClN3O2S/c23-16-5-6-21(20(13-16)22(27)24-10-7-17-14-29-15-25-17)28-19-8-11-26(12-9-19)18-3-1-2-4-18/h5-6,13-15,18-19H,1-4,7-12H2,(H,24,27)
• InChIKey: PDMFYKSAHXXQIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide
• IUPAC传统名: 5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide
• 别名: 5-chloro-2-[(1-cyclopentyl-4-piperidinyl)oxy]-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide

理论计算性质

JChem

• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.69966
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.21040215
• LogD (pH = 7.4): 1.5481763
• Log P: 3.5771942
• 摩尔折射率: 117.1636 cm^3
• 极化性: 45.257477 Å^3

Provided by Chembridge

• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 3.55
• LOG S: -6.11