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

• ChemBase编号: 849121
• 分子式: C22H33N5O2
• 平均质量: 399.52972
• 单一同位素质量: 399.26342532
• SMILES: C(=O)(C1CN(C2CCN(c3cc(C4CC4)ncn3)CC2)CCC1)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)C1CCN(CC1)c1ncnc(c1)C1CC1
• InChI: InChI=1S/C22H33N5O2/c28-22(26-10-12-29-13-11-26)18-2-1-7-27(15-18)19-5-8-25(9-6-19)21-14-20(17-3-4-17)23-16-24-21/h14,16-19H,1-13,15H2
• InChIKey: CVFMERCKDZSWRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-(6-cyclopropylpyrimidin-4-yl)piperidin-4-yl]piperidine-3-carbonyl}morpholine
• IUPAC传统名: 4-{1-[1-(6-cyclopropylpyrimidin-4-yl)piperidin-4-yl]piperidine-3-carbonyl}morpholine
• 别名: 1'-(6-cyclopropylpyrimidin-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): -2.3235722
• LogD (pH = 7.4): -0.7640901
• Log P: 1.3411366
• 摩尔折射率: 113.8242 cm^3
• 极化性: 43.265923 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: 1.66
• LOG S: -3.53
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4