N-({1-[2-(pyrrolidin-1-yl)ethyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)acetamide

• ChemBase编号: 604812
• 分子式: C14H25N3O
• 平均质量: 251.3678
• 单一同位素质量: 251.19976244
• SMILES: C1(=CCCN(C1)CCN1CCCC1)CNC(=O)C
• Canonical SMILES: CC(=O)NCC1=CCCN(C1)CCN1CCCC1
• InChI: InChI=1S/C14H25N3O/c1-13(18)15-11-14-5-4-8-17(12-14)10-9-16-6-2-3-7-16/h5H,2-4,6-12H2,1H3,(H,15,18)
• InChIKey: KCMHCACAUDXHPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(pyrrolidin-1-yl)ethyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)acetamide
• IUPAC传统名: N-({1-[2-(pyrrolidin-1-yl)ethyl]-5,6-dihydro-2H-pyridin-3-yl}methyl)acetamide
• 别名: N-{[1-(2-pyrrolidin-1-ylethyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 16.161125
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.6766782
• LogD (pH = 7.4): -2.2423735
• Log P: -0.06648169
• 摩尔折射率: 75.8108 cm^3
• 极化性: 29.079487 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: -0.73
• LOG S: -1.72
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5