1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-[(2-methoxyethyl)(methyl)amino]ethan-1-one

• ChemBase编号: 579635
• 分子式: C16H30N2O3
• 平均质量: 298.421
• 单一同位素质量: 298.22564283
• SMILES: N1(C(=O)CN(CCOC)C)CC(CC2CC2)(CO)CCC1
• Canonical SMILES: COCCN(CC(=O)N1CCCC(C1)(CO)CC1CC1)C
• InChI: InChI=1S/C16H30N2O3/c1-17(8-9-21-2)11-15(20)18-7-3-6-16(12-18,13-19)10-14-4-5-14/h14,19H,3-13H2,1-2H3
• InChIKey: REUVDZNTKUBSHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-[(2-methoxyethyl)(methyl)amino]ethan-1-one
• IUPAC传统名: 1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-[(2-methoxyethyl)(methyl)amino]ethanone
• 别名: {3-(cyclopropylmethyl)-1-[N-(2-methoxyethyl)-N-methylglycyl]piperidin-3-yl}methanol

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -1.4250638
• LogD (pH = 7.4): 0.07024309
• Log P: 0.28658596
• 摩尔折射率: 83.4666 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: 8
• 里宾斯基五规则: true
• Acid pKa: 15.069978
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: 0.42
• LOG S: -1.74
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4