2-(3-{[3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-yl]methyl}-1H-indol-1-yl)acetamide

• ChemBase编号: 639870
• 分子式: C25H31N3O3
• 平均质量: 421.53194
• 单一同位素质量: 421.23654187
• SMILES: n1(cc(c2c1cccc2)CN1CC(Cc2cc(OC)ccc2)(CO)CCC1)CC(=O)N
• Canonical SMILES: COc1cccc(c1)CC1(CO)CCCN(C1)Cc1cn(c2c1cccc2)CC(=O)N
• InChI: InChI=1S/C25H31N3O3/c1-31-21-7-4-6-19(12-21)13-25(18-29)10-5-11-27(17-25)14-20-15-28(16-24(26)30)23-9-3-2-8-22(20)23/h2-4,6-9,12,15,29H,5,10-11,13-14,16-18H2,1H3,(H2,26,30)
• InChIKey: XRJDUCIMCKPZGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-yl]methyl}-1H-indol-1-yl)acetamide
• IUPAC传统名: 2-(3-{[3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-yl]methyl}indol-1-yl)acetamide
• 别名: 2-(3-{[3-(hydroxymethyl)-3-(3-methoxybenzyl)-1-piperidinyl]methyl}-1H-indol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.017769
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7200513
• LogD (pH = 7.4): 0.6302543
• Log P: 2.6413913
• 摩尔折射率: 122.4363 cm^3
• 极化性: 48.61879 Å^3
• 极化表面积: 80.72 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: 5
• 质子供体: 2
• Log P: 2.66
• LOG S: -2.46
• 极化表面积: 80.72 Å^2
• 可自由旋转的化学键: 7