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

• ChemBase编号: 399422
• 分子式: C20H28ClN3O3
• 平均质量: 393.90762
• 单一同位素质量: 393.18191945
• SMILES: c1(C(=O)NCC(=O)NC)c(OC2CCN(CC2)C2CCCC2)ccc(c1)Cl
• Canonical SMILES: CNC(=O)CNC(=O)c1cc(Cl)ccc1OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C20H28ClN3O3/c1-22-19(25)13-23-20(26)17-12-14(21)6-7-18(17)27-16-8-10-24(11-9-16)15-4-2-3-5-15/h6-7,12,15-16H,2-5,8-11,13H2,1H3,(H,22,25)(H,23,26)
• InChIKey: PQRPMQIEEDOEPO-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)-N-methylacetamide
• IUPAC传统名: 2-({5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]phenyl}formamido)-N-methylacetamide
• 别名: 5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[2-(methylamino)-2-oxoethyl]benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.554734
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.596264
• LogD (pH = 7.4): -0.25857204
• Log P: 1.7701603
• 摩尔折射率: 105.9689 cm^3
• 极化性: 40.948914 Å^3
• 极化表面积: 70.67 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: 2.67
• LOG S: -4.35
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6