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

• ChemBase编号: 716349
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1(CCC(C(=O)NCC2Cc3c(OC2)cccc3)CC1)C1CCOCC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCOCC1)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C21H30N2O3/c24-21(17-5-9-23(10-6-17)19-7-11-25-12-8-19)22-14-16-13-18-3-1-2-4-20(18)26-15-16/h1-4,16-17,19H,5-15H2,(H,22,24)
• InChIKey: BNWRICOSAZFABY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-1-(oxan-4-yl)piperidine-4-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-1-(oxan-4-yl)piperidine-4-carboxamide
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-1-(tetrahydro-2H-pyran-4-yl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.740614
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9941506
• LogD (pH = 7.4): -0.8552578
• Log P: 1.4296594
• 摩尔折射率: 102.0364 cm^3
• 极化性: 39.86685 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.74
• LOG S: -5.01
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4