5-chloro-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)furan-2-carboxamide

• ChemBase编号: 372838
• 分子式: C17H20ClN3O2
• 平均质量: 333.8126
• 单一同位素质量: 333.12440458
• SMILES: C(=O)(c1oc(cc1)Cl)N(C1CCN(CC1)C)Cc1ccncc1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1ccc(o1)Cl)Cc1ccncc1
• InChI: InChI=1S/C17H20ClN3O2/c1-20-10-6-14(7-11-20)21(12-13-4-8-19-9-5-13)17(22)15-2-3-16(18)23-15/h2-5,8-9,14H,6-7,10-12H2,1H3
• InChIKey: JMORWRKTGLYKPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)furan-2-carboxamide
• IUPAC传统名: 5-chloro-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)furan-2-carboxamide
• 别名: 5-chloro-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6677548
• LogD (pH = 7.4): 0.20352292
• Log P: 1.184147
• 摩尔折射率: 90.0334 cm^3
• 极化性: 34.39194 Å^3
• 极化表面积: 49.58 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: 0
• Log P: 2.23
• LOG S: -2.24
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4