N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 511932
• 分子式: C18H29N5O3S
• 平均质量: 395.51956
• 单一同位素质量: 395.19911081
• SMILES: c1(n(ccn1)C)SCCNC(=O)C1CN(C(=O)CC1)CCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCN1CCOCC1)NCCSc1nccn1C
• InChI: InChI=1S/C18H29N5O3S/c1-21-6-4-20-18(21)27-13-5-19-17(25)15-2-3-16(24)23(14-15)8-7-22-9-11-26-12-10-22/h4,6,15H,2-3,5,7-14H2,1H3,(H,19,25)
• InChIKey: CFDPNPLUPATGQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-1-[2-(4-morpholinyl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.474481
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4136221
• LogD (pH = 7.4): -0.39366075
• Log P: -0.35612643
• 摩尔折射率: 106.0299 cm^3
• 极化性: 40.97701 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.2
• LOG S: -1.4
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 8