6-({[(4-fluorophenyl)methyl](pyridin-4-ylmethyl)amino}methyl)-1,4-oxazepan-6-ol

• ChemBase编号: 346355
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: C1(CN(Cc2ccc(F)cc2)Cc2ccncc2)(O)CNCCOC1
• Canonical SMILES: Fc1ccc(cc1)CN(CC1(O)CNCCOC1)Cc1ccncc1
• InChI: InChI=1S/C19H24FN3O2/c20-18-3-1-16(2-4-18)11-23(12-17-5-7-21-8-6-17)14-19(24)13-22-9-10-25-15-19/h1-8,22,24H,9-15H2
• InChIKey: QPHNXZRVLVQQCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({[(4-fluorophenyl)methyl](pyridin-4-ylmethyl)amino}methyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 6-({[(4-fluorophenyl)methyl](pyridin-4-ylmethyl)amino}methyl)-1,4-oxazepan-6-ol
• 别名: 6-{[(4-fluorobenzyl)(pyridin-4-ylmethyl)amino]methyl}-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.291386
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.979003
• LogD (pH = 7.4): -0.6198775
• Log P: 1.2746751
• 摩尔折射率: 94.9238 cm^3
• 极化性: 37.040672 Å^3
• 极化表面积: 57.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.34
• LOG S: 0.46
• 极化表面积: 57.62 Å^2
• 可自由旋转的化学键: 6