3-methyl-2-({4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)-1H-indole

• ChemBase编号: 591978
• 分子式: C26H31N3O2
• 平均质量: 417.54324
• 单一同位素质量: 417.24162725
• SMILES: c1([nH]c2c(c1C)cccc2)CN1CCC(Oc2ccc(C(=O)N3CCCC3)cc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)Cc1[nH]c2c(c1C)cccc2)N1CCCC1
• InChI: InChI=1S/C26H31N3O2/c1-19-23-6-2-3-7-24(23)27-25(19)18-28-16-12-22(13-17-28)31-21-10-8-20(9-11-21)26(30)29-14-4-5-15-29/h2-3,6-11,22,27H,4-5,12-18H2,1H3
• InChIKey: OGUQSYTYBPBGTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-2-({4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)-1H-indole
• IUPAC传统名: 3-methyl-2-({4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)-1H-indole
• 别名: 3-methyl-2-({4-[4-(1-pyrrolidinylcarbonyl)phenoxy]-1-piperidinyl}methyl)-1H-indole

理论计算性质

JChem

• Acid pKa: 16.766685
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0208889
• LogD (pH = 7.4): 2.787053
• Log P: 3.8028283
• 摩尔折射率: 125.0029 cm^3
• 极化性: 48.910553 Å^3
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.75
• LOG S: -5.81
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 5