3-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidine-1-carbonyl]benzonitrile

• ChemBase编号: 839611
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: N1(C(=O)c2cc(C#N)ccc2)C[C@@H](CN2CCOCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)c1cccc(c1)C#N
• InChI: InChI=1S/C19H25N3O3/c20-10-15-2-1-3-18(9-15)19(24)22-12-16(8-17(13-22)14-23)11-21-4-6-25-7-5-21/h1-3,9,16-17,23H,4-8,11-14H2/t16-,17-/m1/s1
• InChIKey: UWTTZGLLDVORMM-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidine-1-carbonyl]benzonitrile
• IUPAC传统名: 3-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidine-1-carbonyl]benzonitrile
• 别名: 3-{[(3R*,5R*)-3-(hydroxymethyl)-5-(4-morpholinylmethyl)-1-piperidinyl]carbonyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 15.430059
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.337747
• LogD (pH = 7.4): 0.17725192
• Log P: 0.4076485
• 摩尔折射率: 96.1977 cm^3
• 极化性: 36.639347 Å^3
• 极化表面积: 76.8 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: 5
• 质子供体: 1
• Log P: -0.98
• LOG S: -2.44
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4