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

• ChemBase编号: 549391
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: N1(C(=O)c2cc(ncc2)OC)C[C@@H](CN2CCOCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)c1ccnc(c1)OC
• InChI: InChI=1S/C18H27N3O4/c1-24-17-9-16(2-3-19-17)18(23)21-11-14(8-15(12-21)13-22)10-20-4-6-25-7-5-20/h2-3,9,14-15,22H,4-8,10-13H2,1H3/t14-,15-/m1/s1
• InChIKey: WEOAOIQNYWJXOG-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.430059
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9606705
• LogD (pH = 7.4): -0.45378387
• Log P: -0.22933383
• 摩尔折射率: 95.0959 cm^3
• 极化性: 36.459656 Å^3
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.62
• LOG S: -2.53
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 5