2-(3-{[2-(morpholin-4-ylmethyl)piperidin-1-yl]methyl}phenoxy)ethan-1-ol

• ChemBase编号: 855409
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: N1(C(CN2CCOCC2)CCCC1)Cc1cc(OCCO)ccc1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCCCC1CN1CCOCC1
• InChI: InChI=1S/C19H30N2O3/c22-10-13-24-19-6-3-4-17(14-19)15-21-7-2-1-5-18(21)16-20-8-11-23-12-9-20/h3-4,6,14,18,22H,1-2,5,7-13,15-16H2
• InChIKey: SZYALXKWWVWYNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[2-(morpholin-4-ylmethyl)piperidin-1-yl]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(3-{[2-(morpholin-4-ylmethyl)piperidin-1-yl]methyl}phenoxy)ethanol
• 别名: 2-(3-{[2-(morpholin-4-ylmethyl)piperidin-1-yl]methyl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4465517
• LogD (pH = 7.4): 0.18723735
• Log P: 1.7771466
• 摩尔折射率: 96.262 cm^3
• 极化性: 37.8476 Å^3
• 极化表面积: 45.17 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: 1
• Log P: 1.1
• LOG S: -1.57
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7