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

• ChemBase编号: 434249
• 分子式: C24H29ClN2O3
• 平均质量: 428.95166
• 单一同位素质量: 428.18667048
• SMILES: C(=O)(c1cc(c(OC2CCN(Cc3cc(O)ccc3)CC2)cc1)Cl)NC1CCCC1
• Canonical SMILES: Oc1cccc(c1)CN1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NC1CCCC1
• InChI: InChI=1S/C24H29ClN2O3/c25-22-15-18(24(29)26-19-5-1-2-6-19)8-9-23(22)30-21-10-12-27(13-11-21)16-17-4-3-7-20(28)14-17/h3-4,7-9,14-15,19,21,28H,1-2,5-6,10-13,16H2,(H,26,29)
• InChIKey: XXGRLOJSKZHQDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-cyclopentyl-4-({1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}oxy)benzamide
• IUPAC传统名: 3-chloro-N-cyclopentyl-4-({1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}oxy)benzamide
• 别名: 3-chloro-N-cyclopentyl-4-{[1-(3-hydroxybenzyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 9.432435
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.981599
• LogD (pH = 7.4): 3.7155988
• Log P: 4.1243367
• 摩尔折射率: 119.7589 cm^3
• 极化性: 46.24555 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 4.33
• LOG S: -5.8
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6