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

• ChemBase编号: 693530
• 分子式: C20H32N4O2S
• 平均质量: 392.55868
• 单一同位素质量: 392.22459728
• SMILES: C(=O)(C1CN(C2CCN(Cc3nc(sc3)C)CC2)CCC1)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)C1CCN(CC1)Cc1csc(n1)C
• InChI: InChI=1S/C20H32N4O2S/c1-16-21-18(15-27-16)14-22-7-4-19(5-8-22)24-6-2-3-17(13-24)20(25)23-9-11-26-12-10-23/h15,17,19H,2-14H2,1H3
• InChIKey: XKVRZTOAKBWPHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.3492503
• LogD (pH = 7.4): -2.1071455
• Log P: 0.45570529
• 摩尔折射率: 108.0967 cm^3
• 极化性: 42.107876 Å^3
• 极化表面积: 48.91 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: 5
• 质子供体: 0
• Log P: 1.23
• LOG S: -3.11
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 4