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

• ChemBase编号: 745524
• 分子式: C23H34ClN3O2
• 平均质量: 419.98796
• 单一同位素质量: 419.23395502
• SMILES: C(=O)(c1cc(c(OC2CCN(C3CCN(CC3)C)CC2)cc1)Cl)NC1CCCC1
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NC1CCCC1
• InChI: InChI=1S/C23H34ClN3O2/c1-26-12-8-19(9-13-26)27-14-10-20(11-15-27)29-22-7-6-17(16-21(22)24)23(28)25-18-4-2-3-5-18/h6-7,16,18-20H,2-5,8-15H2,1H3,(H,25,28)
• InChIKey: KZQCGFCGIJYVTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-cyclopentyl-4-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: 3-chloro-N-cyclopentyl-4-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}benzamide
• 别名: 3-chloro-N-cyclopentyl-4-[(1'-methyl-1,4'-bipiperidin-4-yl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 14.7890415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0532446
• LogD (pH = 7.4): 0.5366456
• Log P: 2.9022498
• 摩尔折射率: 118.6165 cm^3
• 极化性: 46.05442 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.72
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5