2-methoxyethyl N-{[(3S,4S)-1-cycloheptyl-3-hydroxypiperidin-4-yl]methyl}carbamate

• ChemBase编号: 439078
• 分子式: C17H32N2O4
• 平均质量: 328.44698
• 单一同位素质量: 328.23620751
• SMILES: N1(C[C@H]([C@H](CNC(=O)OCCOC)CC1)O)C1CCCCCC1
• Canonical SMILES: COCCOC(=O)NC[C@@H]1CCN(C[C@H]1O)C1CCCCCC1
• InChI: InChI=1S/C17H32N2O4/c1-22-10-11-23-17(21)18-12-14-8-9-19(13-16(14)20)15-6-4-2-3-5-7-15/h14-16,20H,2-13H2,1H3,(H,18,21)/t14-,16+/m0/s1
• InChIKey: VCDWJRGURRDFBH-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxyethyl N-{[(3S,4S)-1-cycloheptyl-3-hydroxypiperidin-4-yl]methyl}carbamate
• IUPAC传统名: 2-methoxyethyl N-{[(3S,4S)-1-cycloheptyl-3-hydroxypiperidin-4-yl]methyl}carbamate
• 别名: 2-methoxyethyl {[(3S*,4S*)-1-cycloheptyl-3-hydroxypiperidin-4-yl]methyl}carbamate

理论计算性质

JChem

• Acid pKa: 14.503891
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9980109
• LogD (pH = 7.4): -1.1032232
• Log P: 1.4636025
• 摩尔折射率: 89.1767 cm^3
• 极化性: 35.344315 Å^3
• 极化表面积: 71.03 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: 5
• 质子供体: 2
• Log P: 2.24
• LOG S: -2.5
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 7