ethyl 1-[6-(1-benzothiophen-3-yl)-3-{methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]carbamoyl}pyridin-2-yl]piperidine-3-carboxylate

• ChemBase编号: 656907
• 分子式: C27H29N5O4S
• 平均质量: 519.61526
• 单一同位素质量: 519.19402543
• SMILES: c1(c(C(=O)N(Cc2nonc2C)C)ccc(c2csc3c2cccc3)n1)N1CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)c1nc(ccc1C(=O)N(Cc1nonc1C)C)c1csc2c1cccc2
• InChI: InChI=1S/C27H29N5O4S/c1-4-35-27(34)18-8-7-13-32(14-18)25-20(26(33)31(3)15-23-17(2)29-36-30-23)11-12-22(28-25)21-16-37-24-10-6-5-9-19(21)24/h5-6,9-12,16,18H,4,7-8,13-15H2,1-3H3
• InChIKey: BMDQKKSLDHTUJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[6-(1-benzothiophen-3-yl)-3-{methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]carbamoyl}pyridin-2-yl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[6-(1-benzothiophen-3-yl)-3-{methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]carbamoyl}pyridin-2-yl]piperidine-3-carboxylate
• 别名: ethyl 1-[6-(1-benzothien-3-yl)-3-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}carbonyl)-2-pyridinyl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.9090683
• LogD (pH = 7.4): 3.9228694
• Log P: 3.9230483
• 摩尔折射率: 142.4174 cm^3
• 极化性: 55.450195 Å^3
• 极化表面积: 101.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 5.6
• LOG S: -6.64
• 极化表面积: 101.66 Å^2
• 可自由旋转的化学键: 6