1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 570376
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: C(=O)(C1CN(C2CCN(C(=O)C3CC3)CC2)CCC1)N(Cc1oc(cc1)C)C
• Canonical SMILES: O=C(N(Cc1ccc(o1)C)C)C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C22H33N3O3/c1-16-5-8-20(28-16)15-23(2)21(26)18-4-3-11-25(14-18)19-9-12-24(13-10-19)22(27)17-6-7-17/h5,8,17-19H,3-4,6-7,9-15H2,1-2H3
• InChIKey: VUVVFMYEFPHXDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]piperidine-3-carboxamide
• 别名: 1'-(cyclopropylcarbonyl)-N-methyl-N-[(5-methyl-2-furyl)methyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.305997
• LogD (pH = 7.4): -1.0155394
• Log P: 1.0773748
• 摩尔折射率: 109.1063 cm^3
• 极化性: 42.02914 Å^3
• 极化表面积: 57.0 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: 1.66
• LOG S: -3.44
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 5