5-[4-(morpholin-4-yl)piperidine-1-carbonyl]-N-(pyrrolidin-3-yl)pyridin-2-amine

• ChemBase编号: 561101
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: C(=O)(N1CCC(N2CCOCC2)CC1)c1cnc(NC2CCNC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NC1CNCC1)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C19H29N5O2/c25-19(15-1-2-18(21-13-15)22-16-3-6-20-14-16)24-7-4-17(5-8-24)23-9-11-26-12-10-23/h1-2,13,16-17,20H,3-12,14H2,(H,21,22)
• InChIKey: DOPKQNUKEBNGQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(morpholin-4-yl)piperidine-1-carbonyl]-N-(pyrrolidin-3-yl)pyridin-2-amine
• IUPAC传统名: 5-[4-(morpholin-4-yl)piperidine-1-carbonyl]-N-(pyrrolidin-3-yl)pyridin-2-amine
• 别名: 5-[(4-morpholin-4-ylpiperidin-1-yl)carbonyl]-N-pyrrolidin-3-ylpyridin-2-amine

理论计算性质

JChem

• Acid pKa: 19.08571
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.617798
• LogD (pH = 7.4): -3.5654004
• Log P: -0.4870944
• 摩尔折射率: 103.0968 cm^3
• 极化性: 38.909966 Å^3
• 极化表面积: 69.73 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: 2
• Log P: -0.48
• LOG S: -2.72
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 4