[3-(3-methoxypropyl)-1-(4-methylpiperidine-4-carbonyl)piperidin-3-yl]methanol

• ChemBase编号: 569533
• 分子式: C17H32N2O3
• 平均质量: 312.44758
• 单一同位素质量: 312.24129289
• SMILES: N1(C(=O)C2(CCNCC2)C)CC(CO)(CCC1)CCCOC
• Canonical SMILES: COCCCC1(CO)CCCN(C1)C(=O)C1(C)CCNCC1
• InChI: InChI=1S/C17H32N2O3/c1-16(7-9-18-10-8-16)15(21)19-11-3-5-17(13-19,14-20)6-4-12-22-2/h18,20H,3-14H2,1-2H3
• InChIKey: FARFLFNEJPWACD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.070347
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7401152
• LogD (pH = 7.4): -2.1355073
• Log P: 0.48480988
• 摩尔折射率: 87.8602 cm^3
• 极化性: 34.634075 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 0.49
• LOG S: -1.9
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6