4-{2-methyl-6-[1-(pyrrolidin-3-ylmethyl)piperidin-4-yl]pyrimidin-4-yl}morpholine

• ChemBase编号: 332738
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: c1(nc(nc(c1)C1CCN(CC2CNCC2)CC1)C)N1CCOCC1
• Canonical SMILES: Cc1nc(cc(n1)N1CCOCC1)C1CCN(CC1)CC1CNCC1
• InChI: InChI=1S/C19H31N5O/c1-15-21-18(12-19(22-15)24-8-10-25-11-9-24)17-3-6-23(7-4-17)14-16-2-5-20-13-16/h12,16-17,20H,2-11,13-14H2,1H3
• InChIKey: XIVJJKUUPHSUJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-methyl-6-[1-(pyrrolidin-3-ylmethyl)piperidin-4-yl]pyrimidin-4-yl}morpholine
• IUPAC传统名: 4-{2-methyl-6-[1-(pyrrolidin-3-ylmethyl)piperidin-4-yl]pyrimidin-4-yl}morpholine
• 别名: 4-{2-methyl-6-[1-(3-pyrrolidinylmethyl)-4-piperidinyl]-4-pyrimidinyl}morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.6752844
• LogD (pH = 7.4): -2.5901048
• Log P: 1.395394
• 摩尔折射率: 101.7557 cm^3
• 极化性: 38.700188 Å^3
• 极化表面积: 53.52 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: 1
• Log P: -0.05
• LOG S: -0.67
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 4