4-[(1-{1-azabicyclo[2.2.2]octan-3-yl}piperidin-4-yl)oxy]-3-chloro-N-cyclopentylbenzamide

• ChemBase编号: 763768
• 分子式: C24H34ClN3O2
• 平均质量: 431.99866
• 单一同位素质量: 431.23395502
• SMILES: N1(C2CN3CCC2CC3)CCC(Oc2c(cc(C(=O)NC3CCCC3)cc2)Cl)CC1
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)OC1CCN(CC1)C1CN2CCC1CC2)NC1CCCC1
• InChI: InChI=1S/C24H34ClN3O2/c25-21-15-18(24(29)26-19-3-1-2-4-19)5-6-23(21)30-20-9-13-28(14-10-20)22-16-27-11-7-17(22)8-12-27/h5-6,15,17,19-20,22H,1-4,7-14,16H2,(H,26,29)
• InChIKey: KAEYKELXYNKSPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-{1-azabicyclo[2.2.2]octan-3-yl}piperidin-4-yl)oxy]-3-chloro-N-cyclopentylbenzamide
• IUPAC传统名: 4-[(1-{1-azabicyclo[2.2.2]octan-3-yl}piperidin-4-yl)oxy]-3-chloro-N-cyclopentylbenzamide
• 别名: 4-{[1-(1-azabicyclo[2.2.2]oct-3-yl)-4-piperidinyl]oxy}-3-chloro-N-cyclopentylbenzamide

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): -0.60495925
• LogD (pH = 7.4): 1.0105029
• Log P: 3.2510927
• 摩尔折射率: 121.1357 cm^3
• 极化性: 47.168354 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: 3.35
• LOG S: -4.44
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5