N-ethyl-3-methyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}furan-2-carboxamide

• ChemBase编号: 438694
• 分子式: C20H33N3O2
• 平均质量: 347.49492
• 单一同位素质量: 347.25727731
• SMILES: C(=O)(c1c(cco1)C)N(CC1CCN(C2CCN(CC2)C)CC1)CC
• Canonical SMILES: CCN(C(=O)c1occc1C)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C20H33N3O2/c1-4-22(20(24)19-16(2)9-14-25-19)15-17-5-12-23(13-6-17)18-7-10-21(3)11-8-18/h9,14,17-18H,4-8,10-13,15H2,1-3H3
• InChIKey: KYLMGHHMXDIXQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-methyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}furan-2-carboxamide
• IUPAC传统名: N-ethyl-3-methyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}furan-2-carboxamide
• 别名: N-ethyl-3-methyl-N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.3688388
• LogD (pH = 7.4): -1.0423989
• Log P: 1.7159272
• 摩尔折射率: 102.8307 cm^3
• 极化性: 39.172005 Å^3
• 极化表面积: 39.93 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: 1.12
• LOG S: -1.67
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 4