N-(2-{1-[(2,3-dimethyl-1H-indol-7-yl)methyl]piperidin-3-yl}ethyl)acetamide

• ChemBase编号: 681420
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: [nH]1c2c(c(c1C)C)cccc2CN1CC(CCNC(=O)C)CCC1
• Canonical SMILES: CC(=O)NCCC1CCCN(C1)Cc1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C20H29N3O/c1-14-15(2)22-20-18(7-4-8-19(14)20)13-23-11-5-6-17(12-23)9-10-21-16(3)24/h4,7-8,17,22H,5-6,9-13H2,1-3H3,(H,21,24)
• InChIKey: TVNRUHVCOXOXRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{1-[(2,3-dimethyl-1H-indol-7-yl)methyl]piperidin-3-yl}ethyl)acetamide
• IUPAC传统名: N-(2-{1-[(2,3-dimethyl-1H-indol-7-yl)methyl]piperidin-3-yl}ethyl)acetamide
• 别名: N-(2-{1-[(2,3-dimethyl-1H-indol-7-yl)methyl]piperidin-3-yl}ethyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.124779
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.7470052
• LogD (pH = 7.4): 0.45715427
• Log P: 2.661581
• 摩尔折射率: 100.1227 cm^3
• 极化性: 39.52046 Å^3
• 极化表面积: 48.13 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: 2
• 质子供体: 2
• Log P: 2.46
• LOG S: -3.69
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 5