4-[1-(1-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}piperidin-4-yl)ethyl]morpholine

• ChemBase编号: 394206
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: c1(ncc(CN2CCC(C(N3CCOCC3)C)CC2)cn1)C(C)C
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)Cc1cnc(nc1)C(C)C
• InChI: InChI=1S/C19H32N4O/c1-15(2)19-20-12-17(13-21-19)14-22-6-4-18(5-7-22)16(3)23-8-10-24-11-9-23/h12-13,15-16,18H,4-11,14H2,1-3H3
• InChIKey: YGXPBKLJRSPMSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(1-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}piperidin-4-yl)ethyl]morpholine
• IUPAC传统名: 4-(1-{1-[(2-isopropylpyrimidin-5-yl)methyl]piperidin-4-yl}ethyl)morpholine
• 别名: 4-(1-{1-[(2-isopropylpyrimidin-5-yl)methyl]piperidin-4-yl}ethyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.7081819
• LogD (pH = 7.4): 0.71656865
• Log P: 2.2526855
• 摩尔折射率: 98.8532 cm^3
• 极化性: 38.372173 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.93
• LOG S: -1.41
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5