N-(2-methoxyethyl)-3-({1-[(3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}oxy)benzamide

• ChemBase编号: 482689
• 分子式: C25H31N3O3
• 平均质量: 421.53194
• 单一同位素质量: 421.23654187
• SMILES: c1([nH]c2c(c1C)cccc2)CN1CCC(Oc2cc(C(=O)NCCOC)ccc2)CC1
• Canonical SMILES: COCCNC(=O)c1cccc(c1)OC1CCN(CC1)Cc1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C25H31N3O3/c1-18-22-8-3-4-9-23(22)27-24(18)17-28-13-10-20(11-14-28)31-21-7-5-6-19(16-21)25(29)26-12-15-30-2/h3-9,16,20,27H,10-15,17H2,1-2H3,(H,26,29)
• InChIKey: WFJAZNZCOQATQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-3-({1-[(3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}oxy)benzamide
• IUPAC传统名: N-(2-methoxyethyl)-3-({1-[(3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}oxy)benzamide
• 别名: N-(2-methoxyethyl)-3-({1-[(3-methyl-1H-indol-2-yl)methyl]-4-piperidinyl}oxy)benzamide

理论计算性质

JChem

• Acid pKa: 14.567227
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.36371467
• LogD (pH = 7.4): 2.1319268
• Log P: 3.1263793
• 摩尔折射率: 123.6087 cm^3
• 极化性: 48.47115 Å^3
• 极化表面积: 66.59 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: 4
• 质子供体: 2
• Log P: 3.41
• LOG S: -5.31
• 极化表面积: 66.59 Å^2
• 可自由旋转的化学键: 7