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

• ChemBase编号: 845292
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(cc(ncn1)C1CCN(C(=O)C2OCCNC2)CC1)N1CCCC1
• Canonical SMILES: O=C(N1CCC(CC1)c1ncnc(c1)N1CCCC1)C1CNCCO1
• InChI: InChI=1S/C18H27N5O2/c24-18(16-12-19-5-10-25-16)23-8-3-14(4-9-23)15-11-17(21-13-20-15)22-6-1-2-7-22/h11,13-14,16,19H,1-10,12H2
• InChIKey: VEPLFYYCRDLJPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidine-1-carbonyl}morpholine
• IUPAC传统名: 2-{4-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidine-1-carbonyl}morpholine
• 别名: 2-({4-[6-(1-pyrrolidinyl)-4-pyrimidinyl]-1-piperidinyl}carbonyl)morpholine

理论计算性质

JChem

• Acid pKa: 17.992151
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7454973
• LogD (pH = 7.4): 0.007123076
• Log P: 0.504831
• 摩尔折射率: 96.5485 cm^3
• 极化性: 36.713882 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.36
• LOG S: -2.72
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 3