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

• ChemBase编号: 453159
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: c1(ncc(CN2CCC(C(N3CCOCC3)C)CC2)cn1)N1CCCC1
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)Cc1cnc(nc1)N1CCCC1
• InChI: InChI=1S/C20H33N5O/c1-17(24-10-12-26-13-11-24)19-4-8-23(9-5-19)16-18-14-21-20(22-15-18)25-6-2-3-7-25/h14-15,17,19H,2-13,16H2,1H3
• InChIKey: RSTHHAGPVXGXFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.0813818
• LogD (pH = 7.4): 0.31440455
• Log P: 1.869241
• 摩尔折射率: 106.943 cm^3
• 极化性: 40.69833 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: 1.61
• LOG S: -2.19
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 5