1-({3-[4-(morpholin-4-yl)butoxy]phenyl}methyl)piperidine-3-carbonitrile

• ChemBase编号: 375628
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(Cc2cc(OCCCCN3CCOCC3)ccc2)CC(C#N)CCC1
• Canonical SMILES: N#CC1CCCN(C1)Cc1cccc(c1)OCCCCN1CCOCC1
• InChI: InChI=1S/C21H31N3O2/c22-16-20-6-4-9-24(18-20)17-19-5-3-7-21(15-19)26-12-2-1-8-23-10-13-25-14-11-23/h3,5,7,15,20H,1-2,4,6,8-14,17-18H2
• InChIKey: NOOJAJKJPOASHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-[4-(morpholin-4-yl)butoxy]phenyl}methyl)piperidine-3-carbonitrile
• IUPAC传统名: 1-({3-[4-(morpholin-4-yl)butoxy]phenyl}methyl)piperidine-3-carbonitrile
• 别名: 1-[3-(4-morpholin-4-ylbutoxy)benzyl]piperidine-3-carbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.65260345
• LogD (pH = 7.4): 1.9840941
• Log P: 2.4214048
• 摩尔折射率: 104.8747 cm^3
• 极化性: 40.756237 Å^3
• 极化表面积: 48.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.76
• LOG S: -2.57
• 极化表面积: 48.73 Å^2
• 可自由旋转的化学键: 8