1-(4-{3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}-4-oxobutyl)piperidin-2-one

• ChemBase编号: 441520
• 分子式: C22H31ClN2O3
• 平均质量: 406.94614
• 单一同位素质量: 406.20232054
• SMILES: N1(C(=O)CCCN2C(=O)CCCC2)CC(Cc2cc(Cl)ccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)CCCN1CCCCC1=O)Cc1cccc(c1)Cl
• InChI: InChI=1S/C22H31ClN2O3/c23-19-7-3-6-18(14-19)15-22(17-26)10-5-13-25(16-22)21(28)9-4-12-24-11-2-1-8-20(24)27/h3,6-7,14,26H,1-2,4-5,8-13,15-17H2
• InChIKey: FYMWOYZAJPSPEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.059631
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2276876
• LogD (pH = 7.4): 2.227688
• Log P: 2.227688
• 摩尔折射率: 111.1974 cm^3
• 极化性: 43.24992 Å^3
• 极化表面积: 60.85 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: 2.13
• LOG S: -3.54
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 7