N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1-(furan-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 702019
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: C(=O)(NCC1c2c(CCO1)cccc2)C1CCN(Cc2occc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccco1)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C21H26N2O3/c24-21(17-7-10-23(11-8-17)15-18-5-3-12-25-18)22-14-20-19-6-2-1-4-16(19)9-13-26-20/h1-6,12,17,20H,7-11,13-15H2,(H,22,24)
• InChIKey: JVKNVZUKRHDBPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1-(furan-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1-(furan-2-ylmethyl)piperidine-4-carboxamide
• 别名: N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1-(2-furylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.314494
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.48949465
• LogD (pH = 7.4): 1.2813629
• Log P: 2.2418866
• 摩尔折射率: 100.7283 cm^3
• 极化性: 38.92593 Å^3
• 极化表面积: 54.71 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: 2.03
• LOG S: -3.52
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 5