N-({1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)acetamide

• ChemBase编号: 750002
• 分子式: C16H19ClN2O3
• 平均质量: 322.78666
• 单一同位素质量: 322.10842016
• SMILES: c1(c(cc2c(c1)OCO2)Cl)CN1CC(=CCC1)CNC(=O)C
• Canonical SMILES: CC(=O)NCC1=CCCN(C1)Cc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C16H19ClN2O3/c1-11(20)18-7-12-3-2-4-19(8-12)9-13-5-15-16(6-14(13)17)22-10-21-15/h3,5-6H,2,4,7-10H2,1H3,(H,18,20)
• InChIKey: MLBUKWZZOQJFRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.4669695
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.11989195
• LogD (pH = 7.4): 1.3586838
• Log P: 1.4608276
• 摩尔折射率: 85.435 cm^3
• 极化性: 33.02269 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 1.45
• LOG S: -2.79
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4