N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 313860
• 分子式: C23H29N3OS
• 平均质量: 395.56086
• 单一同位素质量: 395.20313356
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)NC1CN(Cc2sccc2)CCC1
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cc(C)cc2C)NC1CCCN(C1)Cc1cccs1
• InChI: InChI=1S/C23H29N3OS/c1-15-10-16(2)23-21(11-15)20(17(3)24-23)12-22(27)25-18-6-4-8-26(13-18)14-19-7-5-9-28-19/h5,7,9-11,18,24H,4,6,8,12-14H2,1-3H3,(H,25,27)
• InChIKey: NZRRVDTXIXBLPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-[1-(2-thienylmethyl)-3-piperidinyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• LogD (pH = 5.5): 1.9258568
• LogD (pH = 7.4): 3.6972103
• Log P: 4.4744573
• 摩尔折射率: 117.1359 cm^3
• 极化性: 45.818752 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
• Acid pKa: 15.768217
• 质子受体: 2
• 质子供体: 2

Provided by Chembridge

• Log P: 3.65
• LOG S: -5.2
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 2