methyl 5-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]-5-oxopentanoate

• ChemBase编号: 502611
• 分子式: C20H29NO4
• 平均质量: 347.44856
• 单一同位素质量: 347.20965841
• SMILES: N1(C(=O)CCCC(=O)OC)CCC(CC1)(CCc1ccccc1)CO
• Canonical SMILES: COC(=O)CCCC(=O)N1CCC(CC1)(CO)CCc1ccccc1
• InChI: InChI=1S/C20H29NO4/c1-25-19(24)9-5-8-18(23)21-14-12-20(16-22,13-15-21)11-10-17-6-3-2-4-7-17/h2-4,6-7,22H,5,8-16H2,1H3
• InChIKey: HNRQAAIVYCPYJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]-5-oxopentanoate
• IUPAC传统名: methyl 5-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]-5-oxopentanoate
• 别名: methyl 5-[4-(hydroxymethyl)-4-(2-phenylethyl)-1-piperidinyl]-5-oxopentanoate

理论计算性质

JChem

• Acid pKa: 15.105164
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0119915
• LogD (pH = 7.4): 2.0119917
• Log P: 2.0119917
• 摩尔折射率: 96.7601 cm^3
• 极化性: 37.902493 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.77
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 8