N-cyclopropyl-1-{1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase编号: 765769
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: c1(oc(c(c1)C)C)CN1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1oc(c(c1)C)C)NC1CC1
• InChI: InChI=1S/C21H33N3O2/c1-15-12-20(26-16(15)2)14-23-10-7-19(8-11-23)24-9-3-4-17(13-24)21(25)22-18-5-6-18/h12,17-19H,3-11,13-14H2,1-2H3,(H,22,25)
• InChIKey: ZRNPYFSXISLYRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl}piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-[(4,5-dimethyl-2-furyl)methyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.793445
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.9524965
• LogD (pH = 7.4): -0.82482624
• Log P: 1.8259941
• 摩尔折射率: 104.7916 cm^3
• 极化性: 40.41607 Å^3
• 极化表面积: 48.72 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: 2.34
• LOG S: -3.05
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 5