1-[1'-(1-benzothiophen-2-ylmethyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one

• ChemBase编号: 378703
• 分子式: C22H26N4OS
• 平均质量: 394.53304
• 单一同位素质量: 394.18273247
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(Cc1sc3c(c1)cccc3)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)Cc1cc3c(s1)cccc3)nc[nH]2
• InChI: InChI=1S/C22H26N4OS/c1-2-20(27)26-10-7-18-21(24-15-23-18)22(26)8-11-25(12-9-22)14-17-13-16-5-3-4-6-19(16)28-17/h3-6,13,15H,2,7-12,14H2,1H3,(H,23,24)
• InChIKey: APLUUUMAJWSMMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(1-benzothiophen-2-ylmethyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• IUPAC传统名: 1-[1'-(1-benzothiophen-2-ylmethyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• 别名: 1'-(1-benzothien-2-ylmethyl)-5-propionyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.350101
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7975079
• LogD (pH = 7.4): 1.1054864
• Log P: 2.5241535
• 摩尔折射率: 112.4566 cm^3
• 极化性: 44.4332 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.7
• LOG S: -5.24
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3