1-{3-[6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}-2-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 414472
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: N1(C(=O)CN2CCCC2)CC(c2cc(N3CCOCC3)ncn2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ncnc(c1)N1CCOCC1)CN1CCCC1
• InChI: InChI=1S/C19H29N5O2/c25-19(14-22-5-1-2-6-22)24-7-3-4-16(13-24)17-12-18(21-15-20-17)23-8-10-26-11-9-23/h12,15-16H,1-11,13-14H2
• InChIKey: VMNMSHPJADNVDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}-2-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 1-{3-[6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}-2-(pyrrolidin-1-yl)ethanone
• 别名: 4-{6-[1-(1-pyrrolidinylacetyl)-3-piperidinyl]-4-pyrimidinyl}morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.5841153
• LogD (pH = 7.4): 0.20278673
• Log P: 0.83183014
• 摩尔折射率: 101.9439 cm^3
• 极化性: 38.550636 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: 0.36
• LOG S: -2.13
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4