3-chloro-N-cyclopentyl-4-({1-[(2,2-dimethyloxan-4-yl)methyl]piperidin-4-yl}oxy)benzamide

• ChemBase编号: 698370
• 分子式: C25H37ClN2O3
• 平均质量: 449.02588
• 单一同位素质量: 448.24927073
• SMILES: C(=O)(c1cc(c(OC2CCN(CC3CC(OCC3)(C)C)CC2)cc1)Cl)NC1CCCC1
• Canonical SMILES: Clc1cc(ccc1OC1CCN(CC1)CC1CCOC(C1)(C)C)C(=O)NC1CCCC1
• InChI: InChI=1S/C25H37ClN2O3/c1-25(2)16-18(11-14-30-25)17-28-12-9-21(10-13-28)31-23-8-7-19(15-22(23)26)24(29)27-20-5-3-4-6-20/h7-8,15,18,20-21H,3-6,9-14,16-17H2,1-2H3,(H,27,29)
• InChIKey: HJJDCJQYQIQXSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-cyclopentyl-4-({1-[(2,2-dimethyloxan-4-yl)methyl]piperidin-4-yl}oxy)benzamide
• IUPAC传统名: 3-chloro-N-cyclopentyl-4-({1-[(2,2-dimethyloxan-4-yl)methyl]piperidin-4-yl}oxy)benzamide
• 别名: 3-chloro-N-cyclopentyl-4-({1-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl]-4-piperidinyl}oxy)benzamide

理论计算性质

JChem

• Acid pKa: 14.789041
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6037284
• LogD (pH = 7.4): 1.8715035
• Log P: 3.9943821
• 摩尔折射率: 125.5159 cm^3
• 极化性: 48.907013 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: 4.5
• LOG S: -6.25
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6