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

• ChemBase编号: 428988
• 分子式: C21H30ClN3O3
• 平均质量: 407.9342
• 单一同位素质量: 407.19756952
• SMILES: c1(c(OC2CCN(CC2)C2CCCC2)ccc(c1)Cl)C(=O)NCCNC(=O)C
• Canonical SMILES: CC(=O)NCCNC(=O)c1cc(Cl)ccc1OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C21H30ClN3O3/c1-15(26)23-10-11-24-21(27)19-14-16(22)6-7-20(19)28-18-8-12-25(13-9-18)17-4-2-3-5-17/h6-7,14,17-18H,2-5,8-13H2,1H3,(H,23,26)(H,24,27)
• InChIKey: NOWWUSUSBROMRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-({5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]phenyl}formamido)ethyl]acetamide
• IUPAC传统名: N-[2-({5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]phenyl}formamido)ethyl]acetamide
• 别名: N-[2-(acetylamino)ethyl]-5-chloro-2-[(1-cyclopentyl-4-piperidinyl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 13.630473
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4691892
• LogD (pH = 7.4): -0.13168077
• Log P: 1.8973063
• 摩尔折射率: 110.559 cm^3
• 极化性: 42.784344 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.52
• LOG S: -4.37
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7