N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-2-(piperidin-1-yl)acetamide

• ChemBase编号: 694412
• 分子式: C19H28ClN3O
• 平均质量: 349.89812
• 单一同位素质量: 349.19209021
• SMILES: N1(CC(NC(=O)CN2CCCCC2)CCC1)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C(NC1CCCN(C1)Cc1ccc(cc1)Cl)CN1CCCCC1
• InChI: InChI=1S/C19H28ClN3O/c20-17-8-6-16(7-9-17)13-23-12-4-5-18(14-23)21-19(24)15-22-10-2-1-3-11-22/h6-9,18H,1-5,10-15H2,(H,21,24)
• InChIKey: LGKJMVRWPHFNEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-2-(piperidin-1-yl)acetamide
• IUPAC传统名: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-2-(piperidin-1-yl)acetamide
• 别名: N-[1-(4-chlorobenzyl)-3-piperidinyl]-2-(1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.93397
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8400455
• LogD (pH = 7.4): 2.1456308
• Log P: 2.7479792
• 摩尔折射率: 99.5813 cm^3
• 极化性: 38.9295 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 4.29
• LOG S: -2.42
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5