2-chloro-N-({1-[2-(morpholin-4-yl)-2-oxoethyl]piperidin-3-yl}methyl)benzamide

• ChemBase编号: 376357
• 分子式: C19H26ClN3O3
• 平均质量: 379.88104
• 单一同位素质量: 379.16626939
• SMILES: C(=O)(N1CCOCC1)CN1CC(CNC(=O)c2c(Cl)cccc2)CCC1
• Canonical SMILES: O=C(N1CCOCC1)CN1CCCC(C1)CNC(=O)c1ccccc1Cl
• InChI: InChI=1S/C19H26ClN3O3/c20-17-6-2-1-5-16(17)19(25)21-12-15-4-3-7-22(13-15)14-18(24)23-8-10-26-11-9-23/h1-2,5-6,15H,3-4,7-14H2,(H,21,25)
• InChIKey: GCKNVCSXMRKHAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-({1-[2-(morpholin-4-yl)-2-oxoethyl]piperidin-3-yl}methyl)benzamide
• IUPAC传统名: 2-chloro-N-({1-[2-(morpholin-4-yl)-2-oxoethyl]piperidin-3-yl}methyl)benzamide
• 别名: 2-chloro-N-{[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-3-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.607564
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.95987463
• LogD (pH = 7.4): 0.6972161
• Log P: 1.0804628
• 摩尔折射率: 101.7829 cm^3
• 极化性: 39.149746 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.46
• LOG S: -3.22
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5