3-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 596597
• 分子式: C16H30N2O3
• 平均质量: 298.421
• 单一同位素质量: 298.22564283
• SMILES: C(=O)(N1CCCC1)CCN1CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)CCC(=O)N1CCCC1
• InChI: InChI=1S/C16H30N2O3/c1-21-12-7-16(14-19)6-4-8-17(13-16)11-5-15(20)18-9-2-3-10-18/h19H,2-14H2,1H3
• InChIKey: BWRXUTLSMWTXEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-1-(pyrrolidin-1-yl)propan-1-one
• 别名: {3-(2-methoxyethyl)-1-[3-oxo-3-(1-pyrrolidinyl)propyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.067312
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.338308
• LogD (pH = 7.4): -1.8006186
• Log P: -0.085042305
• 摩尔折射率: 83.996 cm^3
• 极化性: 32.7955 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 0.41
• LOG S: -1.73
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7