N-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-2-[methyl(piperidin-4-yl)amino]acetamide

• ChemBase编号: 440672
• 分子式: C18H28ClN3O2
• 平均质量: 353.88682
• 单一同位素质量: 353.18700483
• SMILES: C(=O)(N(Cc1ccc(Cl)cc1)CCCO)CN(C1CCNCC1)C
• Canonical SMILES: OCCCN(C(=O)CN(C1CCNCC1)C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C18H28ClN3O2/c1-21(17-7-9-20-10-8-17)14-18(24)22(11-2-12-23)13-15-3-5-16(19)6-4-15/h3-6,17,20,23H,2,7-14H2,1H3
• InChIKey: LKIFUIFBXSIUBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-2-[methyl(piperidin-4-yl)amino]acetamide
• IUPAC传统名: N-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-2-[methyl(piperidin-4-yl)amino]acetamide
• 别名: N~1~-(4-chlorobenzyl)-N~1~-(3-hydroxypropyl)-N~2~-methyl-N~2~-piperidin-4-ylglycinamide

理论计算性质

Provided by Chembridge

• Log P: 1.6
• LOG S: -3.15
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 2

JChem

• 摩尔折射率: 98.4198 cm^3
• 极化性: 38.440445 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.932505
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.7021332
• LogD (pH = 7.4): -2.106293
• Log P: 0.650696