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

• ChemBase编号: 344730
• 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)CN2CCOCC2)CC1)N1CCCC1
• Canonical SMILES: O=C(N1CCC(CC1)c1ncnc(c1)N1CCCC1)CN1CCOCC1
• InChI: InChI=1S/C19H29N5O2/c25-19(14-22-9-11-26-12-10-22)24-7-3-16(4-8-24)17-13-18(21-15-20-17)23-5-1-2-6-23/h13,15-16H,1-12,14H2
• InChIKey: IEVDZKPNKYZZGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-4-yl)-1-{4-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(morpholin-4-yl)-1-{4-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}ethanone
• 别名: 4-(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: 0
• LogD (pH = 5.5): 0.17357007
• LogD (pH = 7.4): 0.66548043
• Log P: 0.6759227
• 摩尔折射率: 102.0979 cm^3
• 极化性: 38.55086 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: 0.65
• LOG S: -2.38
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4