N-cyclopropyl-1-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 364671
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: c1(C(=O)N2CCC(N3CC(C(=O)NC4CC4)CCC3)CC2)c(occ1)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1ccoc1C)NC1CC1
• InChI: InChI=1S/C20H29N3O3/c1-14-18(8-12-26-14)20(25)22-10-6-17(7-11-22)23-9-2-3-15(13-23)19(24)21-16-4-5-16/h8,12,15-17H,2-7,9-11,13H2,1H3,(H,21,24)
• InChIKey: SNEGYKUDFXWSET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-(2-methyl-3-furoyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• 摩尔折射率: 100.202 cm^3
• 极化性: 38.14858 Å^3
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.561947
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.6051397
• LogD (pH = 7.4): -1.2376418
• Log P: 0.7491673

Provided by Chembridge

• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 0.53
• LOG S: -2.81