N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 466388
• 分子式: C18H29N5O3S2
• 平均质量: 427.58456
• 单一同位素质量: 427.17118181
• SMILES: s1c(nnc1C)SCCCNC(=O)C1CN(C(=O)CC1)CCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCN1CCOCC1)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C18H29N5O3S2/c1-14-20-21-18(28-14)27-12-2-5-19-17(25)15-3-4-16(24)23(13-15)7-6-22-8-10-26-11-9-22/h15H,2-13H2,1H3,(H,19,25)
• InChIKey: KNPVMOPJHAWYMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-1-[2-(4-morpholinyl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.110665
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2272121
• LogD (pH = 7.4): -0.38200235
• Log P: -0.34735447
• 摩尔折射率: 112.6617 cm^3
• 极化性: 42.976402 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.02
• LOG S: -2.03
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 9