2-methyl-N-(1-methylpiperidin-4-yl)-5-(propan-2-yl)-N-(pyridin-3-ylmethyl)furan-3-carboxamide

• ChemBase编号: 730464
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(C(=O)N(C2CCN(CC2)C)Cc2cnccc2)cc(oc1C)C(C)C
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1cc(oc1C)C(C)C)Cc1cccnc1
• InChI: InChI=1S/C21H29N3O2/c1-15(2)20-12-19(16(3)26-20)21(25)24(14-17-6-5-9-22-13-17)18-7-10-23(4)11-8-18/h5-6,9,12-13,15,18H,7-8,10-11,14H2,1-4H3
• InChIKey: KPMYPZNBIBNIOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6147504
• LogD (pH = 7.4): 1.2146252
• Log P: 2.2317085
• 摩尔折射率: 104.645 cm^3
• 极化性: 39.62136 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 2.91
• LOG S: -2.98
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5