1-[(4-chlorophenyl)methyl]-5-[4-(hydroxymethyl)piperidine-1-carbonyl]piperidin-2-one

• ChemBase编号: 679357
• 分子式: C19H25ClN2O3
• 平均质量: 364.8664
• 单一同位素质量: 364.15537035
• SMILES: N1(C(=O)CCC(C(=O)N2CCC(CC2)CO)C1)Cc1ccc(Cl)cc1
• Canonical SMILES: OCC1CCN(CC1)C(=O)C1CCC(=O)N(C1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C19H25ClN2O3/c20-17-4-1-14(2-5-17)11-22-12-16(3-6-18(22)24)19(25)21-9-7-15(13-23)8-10-21/h1-2,4-5,15-16,23H,3,6-13H2
• InChIKey: DFAXRXWXPVGEBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-5-[4-(hydroxymethyl)piperidine-1-carbonyl]piperidin-2-one
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-5-[4-(hydroxymethyl)piperidine-1-carbonyl]piperidin-2-one
• 别名: 1-(4-chlorobenzyl)-5-{[4-(hydroxymethyl)-1-piperidinyl]carbonyl}-2-piperidinone

理论计算性质

JChem

• Acid pKa: 15.467148
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2148744
• LogD (pH = 7.4): 1.2148751
• Log P: 1.2148751
• 摩尔折射率: 97.4168 cm^3
• 极化性: 37.73954 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.6
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4