1-(cyclopropylmethyl)-3-hydroxy-3-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]piperidin-2-one

• ChemBase编号: 539308
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: C1(C(=O)N(CC2CC2)CCC1)(CN1CCC(CC1)(c1ccccc1)O)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCC(CC1)(O)c1ccccc1)CC1CC1
• InChI: InChI=1S/C21H30N2O3/c24-19-21(26,9-4-12-23(19)15-17-7-8-17)16-22-13-10-20(25,11-14-22)18-5-2-1-3-6-18/h1-3,5-6,17,25-26H,4,7-16H2
• InChIKey: XUYKCYFUYVHCPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-3-hydroxy-3-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]piperidin-2-one
• IUPAC传统名: 1-(cyclopropylmethyl)-3-hydroxy-3-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]piperidin-2-one
• 别名: 1-(cyclopropylmethyl)-3-hydroxy-3-[(4-hydroxy-4-phenyl-1-piperidinyl)methyl]-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.432809
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0913363
• LogD (pH = 7.4): -0.4562688
• Log P: 1.0590507
• 摩尔折射率: 101.4001 cm^3
• 极化性: 39.734135 Å^3
• 极化表面积: 64.01 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: 4
• 质子供体: 2
• Log P: 1.8
• LOG S: -3.32
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5