2-{4-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)pyrrolidin-3-yl]piperidin-1-yl}pyrimidine

• ChemBase编号: 506547
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: C1(=C(OCCO1)C)C(=O)N1CC(C2CCN(c3ncccn3)CC2)CC1
• Canonical SMILES: CC1=C(OCCO1)C(=O)N1CCC(C1)C1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H26N4O3/c1-14-17(26-12-11-25-14)18(24)23-10-5-16(13-23)15-3-8-22(9-4-15)19-20-6-2-7-21-19/h2,6-7,15-16H,3-5,8-13H2,1H3
• InChIKey: FBPVTCBXLIDEHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)pyrrolidin-3-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 2-{4-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)pyrrolidin-3-yl]piperidin-1-yl}pyrimidine
• 别名: 2-(4-{1-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-3-pyrrolidinyl}-1-piperidinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.580361
• LogD (pH = 7.4): 0.58258504
• Log P: 0.58261347
• 摩尔折射率: 101.0005 cm^3
• 极化性: 37.497326 Å^3
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.18
• LOG S: -4.65
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 3