3-chloro-N-cyclopentyl-4-[(1-methylpiperidin-4-yl)oxy]benzamide

• ChemBase编号: 740699
• 分子式: C18H25ClN2O2
• 平均质量: 336.8563
• 单一同位素质量: 336.16045573
• SMILES: C(=O)(c1cc(c(OC2CCN(CC2)C)cc1)Cl)NC1CCCC1
• Canonical SMILES: CN1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NC1CCCC1
• InChI: InChI=1S/C18H25ClN2O2/c1-21-10-8-15(9-11-21)23-17-7-6-13(12-16(17)19)18(22)20-14-4-2-3-5-14/h6-7,12,14-15H,2-5,8-11H2,1H3,(H,20,22)
• InChIKey: QXGDOLIFKZDFKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-cyclopentyl-4-[(1-methylpiperidin-4-yl)oxy]benzamide
• IUPAC传统名: 3-chloro-N-cyclopentyl-4-[(1-methylpiperidin-4-yl)oxy]benzamide
• 别名: 3-chloro-N-cyclopentyl-4-[(1-methyl-4-piperidinyl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 14.789039
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.041202333
• LogD (pH = 7.4): 1.8000898
• Log P: 2.8754437
• 摩尔折射率: 93.1654 cm^3
• 极化性: 36.054245 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.5
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4