4-(1-{1-[6-(propan-2-yl)pyrimidin-4-yl]piperidin-4-yl}piperidine-3-carbonyl)morpholine

• ChemBase编号: 546503
• 分子式: C22H35N5O2
• 平均质量: 401.5456
• 单一同位素质量: 401.27907539
• SMILES: C(=O)(C1CN(C2CCN(c3cc(ncn3)C(C)C)CC2)CCC1)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)C1CCN(CC1)c1ncnc(c1)C(C)C
• InChI: InChI=1S/C22H35N5O2/c1-17(2)20-14-21(24-16-23-20)25-8-5-19(6-9-25)27-7-3-4-18(15-27)22(28)26-10-12-29-13-11-26/h14,16-19H,3-13,15H2,1-2H3
• InChIKey: ARURAGIAXVBGKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{1-[6-(propan-2-yl)pyrimidin-4-yl]piperidin-4-yl}piperidine-3-carbonyl)morpholine
• IUPAC传统名: 4-{1-[1-(6-isopropylpyrimidin-4-yl)piperidin-4-yl]piperidine-3-carbonyl}morpholine
• 别名: 1'-(6-isopropylpyrimidin-4-yl)-3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.8984326
• LogD (pH = 7.4): -0.30222243
• Log P: 1.8048624
• 摩尔折射率: 115.6264 cm^3
• 极化性: 43.990364 Å^3
• 极化表面积: 61.8 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: 0
• Log P: 1.94
• LOG S: -3.78
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4