2-methoxy-N-[1-(thian-4-yl)piperidin-4-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 508175
• 分子式: C20H29N3O2S
• 平均质量: 375.52816
• 单一同位素质量: 375.19804818
• SMILES: c1(C(=O)NC2CCN(CC2)C2CCSCC2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C20H29N3O2S/c1-25-20-17(13-14-3-2-4-18(14)22-20)19(24)21-15-5-9-23(10-6-15)16-7-11-26-12-8-16/h13,15-16H,2-12H2,1H3,(H,21,24)
• InChIKey: LWUJMJBTUAELEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[1-(thian-4-yl)piperidin-4-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-methoxy-N-[1-(thian-4-yl)piperidin-4-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-methoxy-N-[1-(tetrahydro-2H-thiopyran-4-yl)piperidin-4-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.54406
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3169112
• LogD (pH = 7.4): 0.073888786
• Log P: 2.0277438
• 摩尔折射率: 107.0145 cm^3
• 极化性: 40.97679 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.36
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4