2-({5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]phenyl}formamido)acetamide

• ChemBase编号: 421251
• 分子式: C19H26ClN3O3
• 平均质量: 379.88104
• 单一同位素质量: 379.16626939
• SMILES: c1(C(=O)NCC(=O)N)c(OC2CCN(CC2)C2CCCC2)ccc(c1)Cl
• Canonical SMILES: NC(=O)CNC(=O)c1cc(Cl)ccc1OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C19H26ClN3O3/c20-13-5-6-17(16(11-13)19(25)22-12-18(21)24)26-15-7-9-23(10-8-15)14-3-1-2-4-14/h5-6,11,14-15H,1-4,7-10,12H2,(H2,21,24)(H,22,25)
• InChIKey: ZNQMSLHMQFYRTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]phenyl}formamido)acetamide
• IUPAC传统名: 2-({5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]phenyl}formamido)acetamide
• 别名: N-(2-amino-2-oxoethyl)-5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.599023
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8199397
• LogD (pH = 7.4): -0.4822466
• Log P: 1.5464842
• 摩尔折射率: 101.0722 cm^3
• 极化性: 39.114468 Å^3
• 极化表面积: 84.66 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: 2.76
• LOG S: -4.33
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 6