4-(1H-imidazol-1-ylmethyl)-1-(6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)piperidin-4-ol

• ChemBase编号: 697113
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: C(=O)(C1Cc2c(OC1)ccc(c2)OC)N1CCC(CC1)(Cn1cncc1)O
• Canonical SMILES: COc1ccc2c(c1)CC(CO2)C(=O)N1CCC(CC1)(O)Cn1cncc1
• InChI: InChI=1S/C20H25N3O4/c1-26-17-2-3-18-15(11-17)10-16(12-27-18)19(24)23-7-4-20(25,5-8-23)13-22-9-6-21-14-22/h2-3,6,9,11,14,16,25H,4-5,7-8,10,12-13H2,1H3
• InChIKey: KWDFGSPHCRNWRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-ylmethyl)-1-(6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)piperidin-4-ol
• IUPAC传统名: 4-(imidazol-1-ylmethyl)-1-(6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)piperidin-4-ol
• 别名: 4-(1H-imidazol-1-ylmethyl)-1-[(6-methoxy-3,4-dihydro-2H-chromen-3-yl)carbonyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.25161
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.22009125
• LogD (pH = 7.4): 0.2443998
• Log P: 0.31017718
• 摩尔折射率: 100.1509 cm^3
• 极化性: 38.66438 Å^3
• 极化表面积: 76.82 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: 5
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.77
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 4