2-ethoxy-1-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 777131
• 分子式: C15H28N2O3
• 平均质量: 284.39442
• 单一同位素质量: 284.20999277
• SMILES: N1(C(=O)COCC)C[C@@H](CN2CCCC2)C[C@@H](C1)CO
• Canonical SMILES: CCOCC(=O)N1C[C@H](C[C@@H](C1)CO)CN1CCCC1
• InChI: InChI=1S/C15H28N2O3/c1-2-20-12-15(19)17-9-13(7-14(10-17)11-18)8-16-5-3-4-6-16/h13-14,18H,2-12H2,1H3/t13-,14+/m1/s1
• InChIKey: PDWGQBHYVKUCOU-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-1-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-ethoxy-1-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
• 别名: [(3S*,5R*)-1-(ethoxyacetyl)-5-(1-pyrrolidinylmethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.430057
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.8920903
• LogD (pH = 7.4): -2.6435845
• Log P: -0.49563777
• 摩尔折射率: 79.4741 cm^3
• 极化性: 30.957794 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.15
• LOG S: -2.71
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6