N-[(2-chlorophenyl)methyl]-N-(2-hydroxyethyl)-2-[1-(propan-2-yl)piperidin-4-yl]acetamide

• ChemBase编号: 363037
• 分子式: C19H29ClN2O2
• 平均质量: 352.89876
• 单一同位素质量: 352.19175586
• SMILES: C(=O)(N(Cc1c(Cl)cccc1)CCO)CC1CCN(CC1)C(C)C
• Canonical SMILES: OCCN(C(=O)CC1CCN(CC1)C(C)C)Cc1ccccc1Cl
• InChI: InChI=1S/C19H29ClN2O2/c1-15(2)21-9-7-16(8-10-21)13-19(24)22(11-12-23)14-17-5-3-4-6-18(17)20/h3-6,15-16,23H,7-14H2,1-2H3
• InChIKey: ZVSKAPPOLWSGSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-N-(2-hydroxyethyl)-2-[1-(propan-2-yl)piperidin-4-yl]acetamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-N-(2-hydroxyethyl)-2-(1-isopropylpiperidin-4-yl)acetamide
• 别名: N-(2-chlorobenzyl)-N-(2-hydroxyethyl)-2-(1-isopropyl-4-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.573571
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8306081
• LogD (pH = 7.4): 0.5795128
• Log P: 2.5040898
• 摩尔折射率: 99.4378 cm^3
• 极化性: 38.756954 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: 3.19
• LOG S: -4.5
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7