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

• ChemBase编号: 674585
• 分子式: C22H31ClN2O2
• 平均质量: 390.94674
• 单一同位素质量: 390.20740592
• SMILES: C(=O)(c1cc(c(OC2CCN(CC=C(C)C)CC2)cc1)Cl)NC1CCCC1
• Canonical SMILES: CC(=CCN1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NC1CCCC1)C
• InChI: InChI=1S/C22H31ClN2O2/c1-16(2)9-12-25-13-10-19(11-14-25)27-21-8-7-17(15-20(21)23)22(26)24-18-5-3-4-6-18/h7-9,15,18-19H,3-6,10-14H2,1-2H3,(H,24,26)
• InChIKey: BFKFFOHMCICRQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-cyclopentyl-4-{[1-(3-methylbut-2-en-1-yl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: 3-chloro-N-cyclopentyl-4-{[1-(3-methylbut-2-en-1-yl)piperidin-4-yl]oxy}benzamide
• 别名: 3-chloro-N-cyclopentyl-4-{[1-(3-methyl-2-buten-1-yl)-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): 1.4152995
• LogD (pH = 7.4): 3.1762178
• Log P: 4.2366896
• 摩尔折射率: 112.2836 cm^3
• 极化性: 43.171 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 4.91
• LOG S: -5.85
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6