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

• ChemBase编号: 839662
• 分子式: C31H35N3O3
• 平均质量: 497.6279
• 单一同位素质量: 497.267842
• SMILES: c1(C(=O)N2CCN(CCC2)C)oc2c(c1)cc(C1(CCN(Cc3cc4c(cc3)cccc4)CC1)O)cc2
• Canonical SMILES: CN1CCCN(CC1)C(=O)c1cc2c(o1)ccc(c2)C1(O)CCN(CC1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C31H35N3O3/c1-32-13-4-14-34(18-17-32)30(35)29-21-26-20-27(9-10-28(26)37-29)31(36)11-15-33(16-12-31)22-23-7-8-24-5-2-3-6-25(24)19-23/h2-3,5-10,19-21,36H,4,11-18,22H2,1H3
• InChIKey: LVMYJXXERZENMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.916957
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9843618
• LogD (pH = 7.4): 1.2966543
• Log P: 3.154617
• 摩尔折射率: 147.7833 cm^3
• 极化性: 59.01504 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: 3.68
• LOG S: -5.17
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 4