3-cyano-N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}benzamide

• ChemBase编号: 345366
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: C(=O)(c1cc(C#N)ccc1)NCCN1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)CCNC(=O)c1cccc(c1)C#N
• InChI: InChI=1S/C16H21N3O2/c17-10-13-3-1-5-15(9-13)16(21)18-6-8-19-7-2-4-14(11-19)12-20/h1,3,5,9,14,20H,2,4,6-8,11-12H2,(H,18,21)
• InChIKey: YDOTZBMAIMVRSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyano-N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}benzamide
• IUPAC传统名: 3-cyano-N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}benzamide
• 别名: 3-cyano-N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.390775
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7600849
• LogD (pH = 7.4): 0.0077346424
• Log P: 0.74252
• 摩尔折射率: 82.2173 cm^3
• 极化性: 31.141584 Å^3
• 极化表面积: 76.36 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: 4
• 质子供体: 2
• Log P: 0.14
• LOG S: -2.99
• 极化表面积: 76.36 Å^2
• 可自由旋转的化学键: 5