1-(cyclohexylmethyl)-4-[2-(4-methyl-1,4-diazepane-1-carbonyl)-1-benzofuran-5-yl]piperidin-4-ol

• ChemBase编号: 550594
• 分子式: C27H39N3O3
• 平均质量: 453.61686
• 单一同位素质量: 453.29914212
• SMILES: c1(C(=O)N2CCN(CCC2)C)oc2c(c1)cc(C1(CCN(CC1)CC1CCCCC1)O)cc2
• Canonical SMILES: CN1CCCN(CC1)C(=O)c1cc2c(o1)ccc(c2)C1(O)CCN(CC1)CC1CCCCC1
• InChI: InChI=1S/C27H39N3O3/c1-28-12-5-13-30(17-16-28)26(31)25-19-22-18-23(8-9-24(22)33-25)27(32)10-14-29(15-11-27)20-21-6-3-2-4-7-21/h8-9,18-19,21,32H,2-7,10-17,20H2,1H3
• InChIKey: POGSBJUOYRYGGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-4-[2-(4-methyl-1,4-diazepane-1-carbonyl)-1-benzofuran-5-yl]piperidin-4-ol
• IUPAC传统名: 1-(cyclohexylmethyl)-4-[2-(4-methyl-1,4-diazepane-1-carbonyl)-1-benzofuran-5-yl]piperidin-4-ol
• 别名: 1-(cyclohexylmethyl)-4-{2-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-1-benzofuran-5-yl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.917036
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8636887
• LogD (pH = 7.4): -0.07430694
• Log P: 2.5549505
• 摩尔折射率: 132.4655 cm^3
• 极化性: 52.18242 Å^3
• 极化表面积: 60.16 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: 3.2
• LOG S: -4.47
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 4