1-(3-methylpiperidin-1-yl)-3-{[3-(morpholin-4-yl)propyl]amino}propan-1-one

• ChemBase编号: 476354
• 分子式: C16H31N3O2
• 平均质量: 297.43624
• 单一同位素质量: 297.24162725
• SMILES: N1(C(=O)CCNCCCN2CCOCC2)CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)C(=O)CCNCCCN1CCOCC1
• InChI: InChI=1S/C16H31N3O2/c1-15-4-2-9-19(14-15)16(20)5-7-17-6-3-8-18-10-12-21-13-11-18/h15,17H,2-14H2,1H3
• InChIKey: ZHROTJYSDKPBIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylpiperidin-1-yl)-3-{[3-(morpholin-4-yl)propyl]amino}propan-1-one
• IUPAC传统名: 1-(3-methylpiperidin-1-yl)-3-{[3-(morpholin-4-yl)propyl]amino}propan-1-one
• 别名: 3-(3-methylpiperidin-1-yl)-N-(3-morpholin-4-ylpropyl)-3-oxopropan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.6557982
• LogD (pH = 7.4): -2.1468346
• Log P: 0.23796986
• 摩尔折射率: 85.6656 cm^3
• 极化性: 33.694153 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.6
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7