N-({1-[(3-chloro-1-benzothiophen-2-yl)methyl]piperidin-3-yl}methyl)thiophene-2-carboxamide

• ChemBase编号: 714351
• 分子式: C20H21ClN2OS2
• 平均质量: 404.97654
• 单一同位素质量: 404.07838298
• SMILES: c1(c(c2c(s1)cccc2)Cl)CN1CC(CNC(=O)c2sccc2)CCC1
• Canonical SMILES: O=C(c1cccs1)NCC1CCCN(C1)Cc1sc2c(c1Cl)cccc2
• InChI: InChI=1S/C20H21ClN2OS2/c21-19-15-6-1-2-7-16(15)26-18(19)13-23-9-3-5-14(12-23)11-22-20(24)17-8-4-10-25-17/h1-2,4,6-8,10,14H,3,5,9,11-13H2,(H,22,24)
• InChIKey: PSBWRIWYDCBQRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3-chloro-1-benzothiophen-2-yl)methyl]piperidin-3-yl}methyl)thiophene-2-carboxamide
• IUPAC传统名: N-({1-[(3-chloro-1-benzothiophen-2-yl)methyl]piperidin-3-yl}methyl)thiophene-2-carboxamide
• 别名: N-({1-[(3-chloro-1-benzothien-2-yl)methyl]-3-piperidinyl}methyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.156063
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1028788
• LogD (pH = 7.4): 3.874274
• Log P: 4.8263893
• 摩尔折射率: 109.6349 cm^3
• 极化性: 43.165012 Å^3
• 极化表面积: 32.34 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: 1
• Log P: 4.95
• LOG S: -5.52
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5