2,5-dimethyl-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)furan-3-carboxamide

• ChemBase编号: 349755
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(C(=O)N(C2CCN(CC2)C)Cc2ccncc2)c(oc(c1)C)C
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1cc(oc1C)C)Cc1ccncc1
• InChI: InChI=1S/C19H25N3O2/c1-14-12-18(15(2)24-14)19(23)22(13-16-4-8-20-9-5-16)17-6-10-21(3)11-7-17/h4-5,8-9,12,17H,6-7,10-11,13H2,1-3H3
• InChIKey: QDZYKIFEMWOXFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)furan-3-carboxamide
• IUPAC传统名: 2,5-dimethyl-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)furan-3-carboxamide
• 别名: 2,5-dimethyl-N-(1-methyl-4-piperidinyl)-N-(4-pyridinylmethyl)-3-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5541439
• LogD (pH = 7.4): 0.31219608
• Log P: 1.3442132
• 摩尔折射率: 95.6494 cm^3
• 极化性: 35.940224 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: 2.04
• LOG S: -2.03
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4