5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide

• ChemBase编号: 363069
• 分子式: C24H36ClN3O2
• 平均质量: 434.01454
• 单一同位素质量: 433.24960509
• SMILES: c1(C(=O)NCC2N(CCC2)CC)c(OC2CCN(CC2)C2CCCC2)ccc(c1)Cl
• Canonical SMILES: CCN1CCCC1CNC(=O)c1cc(Cl)ccc1OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C24H36ClN3O2/c1-2-27-13-5-8-20(27)17-26-24(29)22-16-18(25)9-10-23(22)30-21-11-14-28(15-12-21)19-6-3-4-7-19/h9-10,16,19-21H,2-8,11-15,17H2,1H3,(H,26,29)
• InChIKey: IICMSWKYIHKMDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.68341
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5181804
• LogD (pH = 7.4): 0.57203853
• Log P: 3.7164607
• 摩尔折射率: 123.1443 cm^3
• 极化性: 47.87073 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.68
• LOG S: -4.58
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6