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

• ChemBase编号: 535498
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: c1(cc(C2CN(C(=O)CCN3CCCC3)CCC2)ncn1)N1CCOCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ncnc(c1)N1CCOCC1)CCN1CCCC1
• InChI: InChI=1S/C20H31N5O2/c26-20(5-9-23-6-1-2-7-23)25-8-3-4-17(15-25)18-14-19(22-16-21-18)24-10-12-27-13-11-24/h14,16-17H,1-13,15H2
• InChIKey: LHJRUYLIYOOQAX-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}-3-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 1-{3-[6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}-3-(pyrrolidin-1-yl)propan-1-one
• 别名: 4-(6-{1-[3-(1-pyrrolidinyl)propanoyl]-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): -2.348015
• LogD (pH = 7.4): -0.96723956
• Log P: 1.0688429
• 摩尔折射率: 106.6433 cm^3
• 极化性: 40.388412 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.53
• LOG S: -2.38
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5