[3-(3-methoxypropyl)-1-[2-methyl-2-(morpholin-4-yl)propyl]piperidin-3-yl]methanol

• ChemBase编号: 393515
• 分子式: C18H36N2O3
• 平均质量: 328.49004
• 单一同位素质量: 328.27259302
• SMILES: N1(C(CN2CC(CO)(CCC2)CCCOC)(C)C)CCOCC1
• Canonical SMILES: COCCCC1(CO)CCCN(C1)CC(N1CCOCC1)(C)C
• InChI: InChI=1S/C18H36N2O3/c1-17(2,20-9-12-23-13-10-20)14-19-8-4-6-18(15-19,16-21)7-5-11-22-3/h21H,4-16H2,1-3H3
• InChIKey: JVDIXVFSBALXFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(3-methoxypropyl)-1-[2-methyl-2-(morpholin-4-yl)propyl]piperidin-3-yl]methanol
• IUPAC传统名: [3-(3-methoxypropyl)-1-[2-methyl-2-(morpholin-4-yl)propyl]piperidin-3-yl]methanol
• 别名: {3-(3-methoxypropyl)-1-[2-methyl-2-(4-morpholinyl)propyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.071164
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3619475
• LogD (pH = 7.4): -1.2054576
• Log P: 1.0956191
• 摩尔折射率: 94.807 cm^3
• 极化性: 37.48043 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.8
• LOG S: -1.27
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 8