4-(1-{1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperidin-4-yl}piperidine-3-carbonyl)morpholine

• ChemBase编号: 647779
• 分子式: C19H31N5O2S
• 平均质量: 393.54674
• 单一同位素质量: 393.21984626
• SMILES: c1(nnc(s1)C)CN1CCC(N2CC(C(=O)N3CCOCC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)C1CCN(CC1)Cc1nnc(s1)C
• InChI: InChI=1S/C19H31N5O2S/c1-15-20-21-18(27-15)14-22-7-4-17(5-8-22)24-6-2-3-16(13-24)19(25)23-9-11-26-12-10-23/h16-17H,2-14H2,1H3
• InChIKey: VTTQVBQRLCHCBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperidin-4-yl}piperidine-3-carbonyl)morpholine
• IUPAC传统名: 4-(1-{1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperidin-4-yl}piperidine-3-carbonyl)morpholine
• 别名: 1'-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -4.0401516
• LogD (pH = 7.4): -2.9380558
• Log P: -0.43634686
• 摩尔折射率: 108.0687 cm^3
• 极化性: 41.27055 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.87
• LOG S: -2.81
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4