4-(1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}piperidin-4-yl)thiomorpholine

• ChemBase编号: 818811
• 分子式: C19H27N3O2S
• 平均质量: 361.50158
• 单一同位素质量: 361.18239812
• SMILES: c1(C(=O)N2CCC(N3CCSCC3)CC2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C19H27N3O2S/c1-24-18-16(13-14-3-2-4-17(14)20-18)19(23)22-7-5-15(6-8-22)21-9-11-25-12-10-21/h13,15H,2-12H2,1H3
• InChIKey: DXUJNKCJIYAWSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}piperidin-4-yl)thiomorpholine
• IUPAC传统名: 4-(1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}piperidin-4-yl)thiomorpholine
• 别名: 2-methoxy-3-{[4-(4-thiomorpholinyl)-1-piperidinyl]carbonyl}-6,7-dihydro-5H-cyclopenta[b]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1524618
• LogD (pH = 7.4): 0.59087926
• Log P: 1.7599185
• 摩尔折射率: 102.8182 cm^3
• 极化性: 39.137917 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 2.28
• LOG S: -3.78
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3