[(3R,5R)-1-(5-methylpyridine-2-carbonyl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol

• ChemBase编号: 742018
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: N1(C(=O)c2ncc(cc2)C)C[C@@H](CN2CCCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)c1ccc(cn1)C
• InChI: InChI=1S/C18H27N3O2/c1-14-4-5-17(19-9-14)18(23)21-11-15(8-16(12-21)13-22)10-20-6-2-3-7-20/h4-5,9,15-16,22H,2-3,6-8,10-13H2,1H3/t15-,16-/m1/s1
• InChIKey: WHKSYTKVQQQQNU-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5R)-1-(5-methylpyridine-2-carbonyl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5R)-1-(5-methylpyridine-2-carbonyl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• 别名: [(3R*,5R*)-1-[(5-methylpyridin-2-yl)carbonyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.4300585
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5253708
• LogD (pH = 7.4): -1.2331343
• Log P: 0.85744953
• 摩尔折射率: 91.4549 cm^3
• 极化性: 34.979633 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.06
• LOG S: -2.83
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4