3-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]-N-[2-(dimethylamino)ethyl]propanamide

• ChemBase编号: 836072
• 分子式: C21H31N3OS
• 平均质量: 373.55534
• 单一同位素质量: 373.21878363
• SMILES: c1(sc2c(c1)cccc2)CN1CCC(CCC(=O)NCCN(C)C)CC1
• Canonical SMILES: CN(CCNC(=O)CCC1CCN(CC1)Cc1cc2c(s1)cccc2)C
• InChI: InChI=1S/C21H31N3OS/c1-23(2)14-11-22-21(25)8-7-17-9-12-24(13-10-17)16-19-15-18-5-3-4-6-20(18)26-19/h3-6,15,17H,7-14,16H2,1-2H3,(H,22,25)
• InChIKey: GRRSXMYNKSHKCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]-N-[2-(dimethylamino)ethyl]propanamide
• IUPAC传统名: 3-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]-N-[2-(dimethylamino)ethyl]propanamide
• 别名: 3-[1-(1-benzothien-2-ylmethyl)-4-piperidinyl]-N-[2-(dimethylamino)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.971584
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.2065237
• LogD (pH = 7.4): -0.16687721
• Log P: 3.0647655
• 摩尔折射率: 110.0209 cm^3
• 极化性: 43.99119 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 3.59
• LOG S: -2.99
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7