1-(1-cyclopropanecarbonylpiperidin-4-yl)-3-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}piperidine

• ChemBase编号: 411963
• 分子式: C22H31N3O2S
• 平均质量: 401.56544
• 单一同位素质量: 401.21369825
• SMILES: N1(C(=O)C2CN(C3CCN(C(=O)C4CC4)CC3)CCC2)Cc2c(scc2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)ccs2)C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C22H31N3O2S/c26-21(16-3-4-16)23-10-5-19(6-11-23)24-9-1-2-18(15-24)22(27)25-12-7-20-17(14-25)8-13-28-20/h8,13,16,18-19H,1-7,9-12,14-15H2
• InChIKey: FIIFKKMLRBMJEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-3-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}piperidine
• IUPAC传统名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-3-{4H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}piperidine
• 别名: 1'-(cyclopropylcarbonyl)-3-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6070507
• LogD (pH = 7.4): -0.29908746
• Log P: 1.7703367
• 摩尔折射率: 111.8756 cm^3
• 极化性: 43.16234 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 0.6
• LOG S: -2.63
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3