N-{2-[(2-chlorophenyl)formamido]ethyl}-3-(1-methylpiperidin-2-yl)propanamide

• ChemBase编号: 593158
• 分子式: C18H26ClN3O2
• 平均质量: 351.87094
• 单一同位素质量: 351.17135477
• SMILES: c1(C(=O)NCCNC(=O)CCC2N(C)CCCC2)c(Cl)cccc1
• Canonical SMILES: O=C(CCC1CCCCN1C)NCCNC(=O)c1ccccc1Cl
• InChI: InChI=1S/C18H26ClN3O2/c1-22-13-5-4-6-14(22)9-10-17(23)20-11-12-21-18(24)15-7-2-3-8-16(15)19/h2-3,7-8,14H,4-6,9-13H2,1H3,(H,20,23)(H,21,24)
• InChIKey: WWKOAVVGFAYDPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2-chlorophenyl)formamido]ethyl}-3-(1-methylpiperidin-2-yl)propanamide
• IUPAC传统名: N-{2-[(2-chlorophenyl)formamido]ethyl}-3-(1-methylpiperidin-2-yl)propanamide
• 别名: 2-chloro-N-(2-{[3-(1-methyl-2-piperidinyl)propanoyl]amino}ethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.579226
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3869265
• LogD (pH = 7.4): -0.109764144
• Log P: 2.0007753
• 摩尔折射率: 96.9271 cm^3
• 极化性: 37.318047 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 1.43
• LOG S: -2.99
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7