3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-{[4-(propan-2-yl)piperidin-1-yl]methyl}piperidin-2-one

• ChemBase编号: 600554
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: C1(C(=O)N(Cc2cc(OC)ccc2)CCC1)(CN1CCC(CC1)C(C)C)O
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1=O)(O)CN1CCC(CC1)C(C)C
• InChI: InChI=1S/C22H34N2O3/c1-17(2)19-8-12-23(13-9-19)16-22(26)10-5-11-24(21(22)25)15-18-6-4-7-20(14-18)27-3/h4,6-7,14,17,19,26H,5,8-13,15-16H2,1-3H3
• InChIKey: HHBYBYAUYIPEKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-{[4-(propan-2-yl)piperidin-1-yl]methyl}piperidin-2-one
• IUPAC传统名: 3-hydroxy-3-[(4-isopropylpiperidin-1-yl)methyl]-1-[(3-methoxyphenyl)methyl]piperidin-2-one
• 别名: 3-hydroxy-3-[(4-isopropyl-1-piperidinyl)methyl]-1-(3-methoxybenzyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.454115
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.67099446
• LogD (pH = 7.4): 0.49006727
• Log P: 2.7479467
• 摩尔折射率: 108.1476 cm^3
• 极化性: 42.362236 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.1
• LOG S: -3.03
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4