[1-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)piperidin-4-yl]diphenylmethanol

• ChemBase编号: 535961
• 分子式: C28H31NO3
• 平均质量: 429.55064
• 单一同位素质量: 429.23039386
• SMILES: O1c2c(CC(N3CCC(C(c4ccccc4)(c4ccccc4)O)CC3)C1)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(C2)N1CCC(CC1)C(c1ccccc1)(c1ccccc1)O
• InChI: InChI=1S/C28H31NO3/c1-31-26-14-8-9-21-19-25(20-32-27(21)26)29-17-15-24(16-18-29)28(30,22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-14,24-25,30H,15-20H2,1H3
• InChIKey: QJGMOCICYQTLQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)piperidin-4-yl]diphenylmethanol
• IUPAC传统名: [1-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)piperidin-4-yl]diphenylmethanol
• 别名: [1-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-4-piperidinyl](diphenyl)methanol

理论计算性质

Provided by Chembridge

• LOG S: -5.52
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 4.85

JChem

• 摩尔折射率: 127.5116 cm^3
• 极化性: 49.91423 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.219064
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2782629
• LogD (pH = 7.4): 4.050798
• Log P: 4.848626