[(3S,5R)-1-(2-methoxypyridine-4-carbonyl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol

• ChemBase编号: 692551
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: N1(C(=O)c2cc(ncc2)OC)C[C@@H](CN2CCCC2)C[C@@H](C1)CO
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)c1ccnc(c1)OC
• InChI: InChI=1S/C18H27N3O3/c1-24-17-9-16(4-5-19-17)18(23)21-11-14(8-15(12-21)13-22)10-20-6-2-3-7-20/h4-5,9,14-15,22H,2-3,6-8,10-13H2,1H3/t14-,15+/m1/s1
• InChIKey: MEGNOVBWCIFJAZ-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-1-(2-methoxypyridine-4-carbonyl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-1-(2-methoxypyridine-4-carbonyl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• 别名: [(3S*,5R*)-1-(2-methoxyisonicotinoyl)-5-(1-pyrrolidinylmethyl)-3-piperidinyl]methanol

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 0.47
• LOG S: -2.03
• 极化表面积: 65.9 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.43006
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.991131
• LogD (pH = 7.4): -1.7088743
• Log P: 0.3949641
• 摩尔折射率: 93.5624 cm^3
• 极化性: 35.743713 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5