N-(1-benzothiophen-2-ylmethyl)-N-methyl-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 505938
• 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)N(Cc2sc3c(c2)cccc3)C)C1)CCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCN1CCOCC1)N(Cc1cc2c(s1)cccc2)C
• InChI: InChI=1S/C22H29N3O3S/c1-23(16-19-14-17-4-2-3-5-20(17)29-19)22(27)18-6-7-21(26)25(15-18)9-8-24-10-12-28-13-11-24/h2-5,14,18H,6-13,15-16H2,1H3
• InChIKey: JYYZEOCQRBZLHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzothiophen-2-ylmethyl)-N-methyl-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-(1-benzothiophen-2-ylmethyl)-N-methyl-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: N-(1-benzothien-2-ylmethyl)-N-methyl-1-[2-(4-morpholinyl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7609232
• LogD (pH = 7.4): 1.6061305
• Log P: 1.6407783
• 摩尔折射率: 114.2875 cm^3
• 极化性: 45.45023 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.21
• LOG S: -1.14
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6