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

• ChemBase编号: 843981
• 分子式: C22H31ClN2O3
• 平均质量: 406.94614
• 单一同位素质量: 406.20232054
• SMILES: C(=O)(c1cc(c(OC2CCN(CC3COCC3)CC2)cc1)Cl)NC1CCCC1
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)OC1CCN(CC1)CC1CCOC1)NC1CCCC1
• InChI: InChI=1S/C22H31ClN2O3/c23-20-13-17(22(26)24-18-3-1-2-4-18)5-6-21(20)28-19-7-10-25(11-8-19)14-16-9-12-27-15-16/h5-6,13,16,18-19H,1-4,7-12,14-15H2,(H,24,26)
• InChIKey: OSQXMHWGPXSOJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-cyclopentyl-4-{[1-(oxolan-3-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: 3-chloro-N-cyclopentyl-4-{[1-(oxolan-3-ylmethyl)piperidin-4-yl]oxy}benzamide
• 别名: 3-chloro-N-cyclopentyl-4-{[1-(tetrahydro-3-furanylmethyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 14.78904
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.42315325
• LogD (pH = 7.4): 1.0199071
• Log P: 2.8942184
• 摩尔折射率: 111.7591 cm^3
• 极化性: 43.39141 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 2.86
• LOG S: -5.0
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6