N-cyclopropyl-1-{1-[5-(hydroxymethyl)furan-2-carbonyl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase编号: 728296
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: c1(C(=O)N2CCC(N3CC(C(=O)NC4CC4)CCC3)CC2)oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)C(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NC1CC1
• InChI: InChI=1S/C20H29N3O4/c24-13-17-5-6-18(27-17)20(26)22-10-7-16(8-11-22)23-9-1-2-14(12-23)19(25)21-15-3-4-15/h5-6,14-16,24H,1-4,7-13H2,(H,21,25)
• InChIKey: RIYPQWUWRXNHOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{1-[5-(hydroxymethyl)furan-2-carbonyl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{1-[5-(hydroxymethyl)furan-2-carbonyl]piperidin-4-yl}piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-[5-(hydroxymethyl)-2-furoyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.635091
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.71672
• LogD (pH = 7.4): -2.315379
• Log P: -0.37774155
• 摩尔折射率: 101.6232 cm^3
• 极化性: 38.869267 Å^3
• 极化表面积: 86.02 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: 5
• 质子供体: 2
• Log P: -0.55
• LOG S: -2.78
• 极化表面积: 86.02 Å^2
• 可自由旋转的化学键: 5