N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-1-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 722480
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: C(N1CCCC1)(c1occc1)CNC(=O)C1CCN(CC1)C(C)C
• Canonical SMILES: O=C(C1CCN(CC1)C(C)C)NCC(c1ccco1)N1CCCC1
• InChI: InChI=1S/C19H31N3O2/c1-15(2)21-11-7-16(8-12-21)19(23)20-14-17(18-6-5-13-24-18)22-9-3-4-10-22/h5-6,13,15-17H,3-4,7-12,14H2,1-2H3,(H,20,23)
• InChIKey: XLNHFOBEOSZOFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-1-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-1-isopropylpiperidine-4-carboxamide
• 别名: N-[2-(2-furyl)-2-pyrrolidin-1-ylethyl]-1-isopropylpiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.589725
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.0014005
• LogD (pH = 7.4): -0.9387563
• Log P: 1.7223253
• 摩尔折射率: 96.4901 cm^3
• 极化性: 37.61547 Å^3
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.14
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 6