N-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-2-(1-methylpiperidin-2-yl)acetamide

• ChemBase编号: 358708
• 分子式: C18H27ClN2O2
• 平均质量: 338.87218
• 单一同位素质量: 338.17610579
• SMILES: C(=O)(CC1N(C)CCCC1)N(Cc1ccc(Cl)cc1)CCCO
• Canonical SMILES: OCCCN(C(=O)CC1CCCCN1C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C18H27ClN2O2/c1-20-10-3-2-5-17(20)13-18(23)21(11-4-12-22)14-15-6-8-16(19)9-7-15/h6-9,17,22H,2-5,10-14H2,1H3
• InChIKey: XWXXWNINWKXQHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.932505
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1850059
• LogD (pH = 7.4): 0.21610454
• Log P: 2.1540837
• 摩尔折射率: 94.775 cm^3
• 极化性: 36.91226 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 2.22
• LOG S: -3.57
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7