N-(1-{1-[(6-chloropyridin-3-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}ethyl)furan-2-carboxamide

• ChemBase编号: 840409
• 分子式: C18H20ClN3O2
• 平均质量: 345.8233
• 单一同位素质量: 345.12440458
• SMILES: C(=O)(NC(C1=CCCN(C1)Cc1cnc(Cl)cc1)C)c1occc1
• Canonical SMILES: Clc1ccc(cn1)CN1CCC=C(C1)C(NC(=O)c1ccco1)C
• InChI: InChI=1S/C18H20ClN3O2/c1-13(21-18(23)16-5-3-9-24-16)15-4-2-8-22(12-15)11-14-6-7-17(19)20-10-14/h3-7,9-10,13H,2,8,11-12H2,1H3,(H,21,23)
• InChIKey: BGTPWLANGLHUCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.144941
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6604485
• LogD (pH = 7.4): 2.0251832
• Log P: 2.171095
• 摩尔折射率: 96.0527 cm^3
• 极化性: 35.95741 Å^3
• 极化表面积: 58.37 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: 1
• Log P: 2.08
• LOG S: -3.5
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5