2-(morpholin-2-yl)-1-{4-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 789578
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(cc(ncn1)C1CCN(C(=O)CC2OCCNC2)CC1)N1CCCC1
• Canonical SMILES: O=C(N1CCC(CC1)c1ncnc(c1)N1CCCC1)CC1CNCCO1
• InChI: InChI=1S/C19H29N5O2/c25-19(11-16-13-20-5-10-26-16)24-8-3-15(4-9-24)17-12-18(22-14-21-17)23-6-1-2-7-23/h12,14-16,20H,1-11,13H2
• InChIKey: PBFJORMFSZYBFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-2-yl)-1-{4-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(morpholin-2-yl)-1-{4-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}ethanone
• 别名: 2-(2-oxo-2-{4-[6-(1-pyrrolidinyl)-4-pyrimidinyl]-1-piperidinyl}ethyl)morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2340372
• LogD (pH = 7.4): -0.48897982
• Log P: 0.58965456
• 摩尔折射率: 101.1728 cm^3
• 极化性: 38.55086 Å^3
• 极化表面积: 70.59 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: 1
• Log P: -0.38
• LOG S: -2.81
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4