1-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}piperidine-3-carbonitrile

• ChemBase编号: 755308
• 分子式: C19H21N3O
• 平均质量: 307.38954
• 单一同位素质量: 307.16846231
• SMILES: N1(CC(C#N)CCC1)Cc1ccc(OCc2ncccc2)cc1
• Canonical SMILES: N#CC1CCCN(C1)Cc1ccc(cc1)OCc1ccccn1
• InChI: InChI=1S/C19H21N3O/c20-12-17-4-3-11-22(14-17)13-16-6-8-19(9-7-16)23-15-18-5-1-2-10-21-18/h1-2,5-10,17H,3-4,11,13-15H2
• InChIKey: RNSOVEFKNRZMJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}piperidine-3-carbonitrile
• IUPAC传统名: 1-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}piperidine-3-carbonitrile
• 别名: 1-[4-(pyridin-2-ylmethoxy)benzyl]piperidine-3-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.549359
• LogD (pH = 7.4): 2.576155
• Log P: 2.632211
• 摩尔折射率: 90.2046 cm^3
• 极化性: 35.07316 Å^3
• 极化表面积: 49.15 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: 0
• Log P: 1.76
• LOG S: -0.9
• 极化表面积: 49.15 Å^2
• 可自由旋转的化学键: 5