N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 320224
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: N1(CCC(C(=O)NCc2c(cc3c(c2)OCCO3)OC)CC1)C(C)C
• Canonical SMILES: COc1cc2OCCOc2cc1CNC(=O)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C19H28N2O4/c1-13(2)21-6-4-14(5-7-21)19(22)20-12-15-10-17-18(11-16(15)23-3)25-9-8-24-17/h10-11,13-14H,4-9,12H2,1-3H3,(H,20,22)
• InChIKey: XJUVLHCUDPFDKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-isopropyl-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidine-4-carboxamide
• 别名: 1-isopropyl-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.231226
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8410323
• LogD (pH = 7.4): -0.52458036
• Log P: 1.5333309
• 摩尔折射率: 96.2895 cm^3
• 极化性: 37.580257 Å^3
• 极化表面积: 60.03 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: 1
• Log P: 1.59
• LOG S: -3.1
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 5