N-methyl-5-[4-(morpholin-4-yl)piperidine-1-carbonyl]-N-(oxolan-2-ylmethyl)pyridin-2-amine

• ChemBase编号: 824043
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: C(=O)(N1CCC(N2CCOCC2)CC1)c1cnc(N(CC2OCCC2)C)cc1
• Canonical SMILES: O=C(c1ccc(nc1)N(CC1CCCO1)C)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C21H32N4O3/c1-23(16-19-3-2-12-28-19)20-5-4-17(15-22-20)21(26)25-8-6-18(7-9-25)24-10-13-27-14-11-24/h4-5,15,18-19H,2-3,6-14,16H2,1H3
• InChIKey: UCUVNIVOURJLPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-[4-(morpholin-4-yl)piperidine-1-carbonyl]-N-(oxolan-2-ylmethyl)pyridin-2-amine
• IUPAC传统名: N-methyl-5-[4-(morpholin-4-yl)piperidine-1-carbonyl]-N-(oxolan-2-ylmethyl)pyridin-2-amine
• 别名: N-methyl-5-[(4-morpholin-4-ylpiperidin-1-yl)carbonyl]-N-(tetrahydrofuran-2-ylmethyl)pyridin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.9925957
• LogD (pH = 7.4): 0.6800445
• Log P: 0.9829619
• 摩尔折射率: 110.2953 cm^3
• 极化性: 41.76503 Å^3
• 极化表面积: 58.14 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: 0.04
• LOG S: -3.38
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 5