N-[(1-{[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}piperidin-3-yl)methyl]-1H-indole-2-carboxamide

• ChemBase编号: 631453
• 分子式: C26H29N3O2
• 平均质量: 415.52736
• 单一同位素质量: 415.22597718
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)NCC1CN(Cc2ccc(C#CCCO)cc2)CCC1
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN1CCCC(C1)CNC(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C26H29N3O2/c30-15-4-3-6-20-10-12-21(13-11-20)18-29-14-5-7-22(19-29)17-27-26(31)25-16-23-8-1-2-9-24(23)28-25/h1-2,8-13,16,22,28,30H,4-5,7,14-15,17-19H2,(H,27,31)
• InChIKey: NESNVLUQEHBWEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}piperidin-3-yl)methyl]-1H-indole-2-carboxamide
• IUPAC传统名: N-[(1-{[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}piperidin-3-yl)methyl]-1H-indole-2-carboxamide
• 别名: N-({1-[4-(4-hydroxy-1-butyn-1-yl)benzyl]-3-piperidinyl}methyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.370532
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.26084295
• LogD (pH = 7.4): 1.9532766
• Log P: 3.3149173
• 摩尔折射率: 122.9828 cm^3
• 极化性: 48.56429 Å^3
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.25
• LOG S: -5.8
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 8