(3R,5S)-N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-5-(morpholine-4-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 545100
• 分子式: C19H29N3O4S
• 平均质量: 395.51626
• 单一同位素质量: 395.18787742
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)NCCCSCc2occc2)CNC1)N1CCOCC1
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)C(=O)N1CCOCC1)NCCCSCc1ccco1
• InChI: InChI=1S/C19H29N3O4S/c23-18(21-4-2-10-27-14-17-3-1-7-26-17)15-11-16(13-20-12-15)19(24)22-5-8-25-9-6-22/h1,3,7,15-16,20H,2,4-6,8-14H2,(H,21,23)/t15-,16+/m1/s1
• InChIKey: SQRZWVFRVSODPB-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
• 别名: (3R*,5S*)-N-{3-[(2-furylmethyl)thio]propyl}-5-(morpholin-4-ylcarbonyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.364902
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.2483377
• LogD (pH = 7.4): -1.7722363
• Log P: -0.2132952
• 摩尔折射率: 105.4602 cm^3
• 极化性: 41.098156 Å^3
• 极化表面积: 83.81 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: 5
• 质子供体: 2
• Log P: 0.27
• LOG S: -3.62
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 8