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

• ChemBase编号: 781331
• 分子式: C19H29N3OS
• 平均质量: 347.51806
• 单一同位素质量: 347.20313356
• SMILES: N1(C(=O)C2CN(C3CCN(CC3)C)CCC2)Cc2c(scc2)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)C(=O)N1CCc2c(C1)ccs2
• InChI: InChI=1S/C19H29N3OS/c1-20-9-4-17(5-10-20)21-8-2-3-16(14-21)19(23)22-11-6-18-15(13-22)7-12-24-18/h7,12,16-17H,2-6,8-11,13-14H2,1H3
• InChIKey: TZUKEUDGIHAKJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.3782253
• LogD (pH = 7.4): -1.1295967
• Log P: 1.7636462
• 摩尔折射率: 100.2052 cm^3
• 极化性: 38.67178 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.53
• LOG S: -3.9
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 2