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

• ChemBase编号: 423991
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: c1(ncc(CN2C(CN3CCOCC3)CCCC2)cn1)N1CCCC1
• Canonical SMILES: O1CCN(CC1)CC1CCCCN1Cc1cnc(nc1)N1CCCC1
• InChI: InChI=1S/C19H31N5O/c1-2-8-24(18(5-1)16-22-9-11-25-12-10-22)15-17-13-20-19(21-14-17)23-6-3-4-7-23/h13-14,18H,1-12,15-16H2
• InChIKey: RMRCTYHJYMBMRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}piperidin-2-yl)methyl]morpholine
• IUPAC传统名: 4-[(1-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}piperidin-2-yl)methyl]morpholine
• 别名: 4-[(1-{[2-(1-pyrrolidinyl)-5-pyrimidinyl]methyl}-2-piperidinyl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.85531354
• LogD (pH = 7.4): 0.9364148
• Log P: 1.8940369
• 摩尔折射率: 102.0864 cm^3
• 极化性: 38.856422 Å^3
• 极化表面积: 44.73 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: 1.45
• LOG S: -1.95
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 5