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

• ChemBase编号: 370415
• 分子式: C19H27FN2O3
• 平均质量: 350.4276832
• 单一同位素质量: 350.20057095
• SMILES: C1(C(=O)N(Cc2ccc(F)cc2)CCC1)(CN1CCC(CC1)CO)O
• Canonical SMILES: OCC1CCN(CC1)CC1(O)CCCN(C1=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H27FN2O3/c20-17-4-2-15(3-5-17)12-22-9-1-8-19(25,18(22)24)14-21-10-6-16(13-23)7-11-21/h2-5,16,23,25H,1,6-14H2
• InChIKey: MRDYKIFAXJEQLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.445096
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.331464
• LogD (pH = 7.4): -0.84276295
• Log P: 0.95800734
• 摩尔折射率: 94.6029 cm^3
• 极化性: 36.468002 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: 1.27
• LOG S: -2.22
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5