N-(1-benzothiophen-5-ylmethyl)-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 509074
• 分子式: C22H29N3O3S
• 平均质量: 415.54896
• 单一同位素质量: 415.1929628
• SMILES: N1(C(=O)CCC(C(=O)NCc2cc3c(scc3)cc2)C1)CCCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCOCC1)NCc1ccc2c(c1)ccs2
• InChI: InChI=1S/C22H29N3O3S/c26-21-5-3-19(16-25(21)8-1-7-24-9-11-28-12-10-24)22(27)23-15-17-2-4-20-18(14-17)6-13-29-20/h2,4,6,13-14,19H,1,3,5,7-12,15-16H2,(H,23,27)
• InChIKey: JTIUZHSOUIZYGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzothiophen-5-ylmethyl)-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-(1-benzothiophen-5-ylmethyl)-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide
• 别名: N-(1-benzothien-5-ylmethyl)-1-[3-(4-morpholinyl)propyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.5343485
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.06950883
• LogD (pH = 7.4): 1.2251831
• Log P: 1.3446226
• 摩尔折射率: 114.4721 cm^3
• 极化性: 45.445984 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.28
• LOG S: -2.38
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7