{1-[1-(6-methylpyridine-3-carbonyl)piperidin-3-yl]piperidin-4-yl}methanol

• ChemBase编号: 589354
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: N1(C(=O)c2cnc(cc2)C)CC(N2CCC(CC2)CO)CCC1
• Canonical SMILES: OCC1CCN(CC1)C1CCCN(C1)C(=O)c1ccc(nc1)C
• InChI: InChI=1S/C18H27N3O2/c1-14-4-5-16(11-19-14)18(23)21-8-2-3-17(12-21)20-9-6-15(13-22)7-10-20/h4-5,11,15,17,22H,2-3,6-10,12-13H2,1H3
• InChIKey: ORLLBJJUYCIQNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(6-methylpyridine-3-carbonyl)piperidin-3-yl]piperidin-4-yl}methanol
• IUPAC传统名: {1-[1-(6-methylpyridine-3-carbonyl)piperidin-3-yl]piperidin-4-yl}methanol
• 别名: {1'-[(6-methyl-3-pyridinyl)carbonyl]-1,3'-bipiperidin-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.467189
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4508
• LogD (pH = 7.4): -0.6836397
• Log P: 0.44780537
• 摩尔折射率: 91.137 cm^3
• 极化性: 34.9748 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.45
• LOG S: -2.87
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3