2-[(1-methylpiperidin-4-yl)(2-phenylethyl)amino]-1-(morpholin-4-yl)ethan-1-one

• ChemBase编号: 499265
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: C(=O)(N1CCOCC1)CN(C1CCN(CC1)C)CCc1ccccc1
• Canonical SMILES: CN1CCC(CC1)N(CC(=O)N1CCOCC1)CCc1ccccc1
• InChI: InChI=1S/C20H31N3O2/c1-21-10-8-19(9-11-21)23(12-7-18-5-3-2-4-6-18)17-20(24)22-13-15-25-16-14-22/h2-6,19H,7-17H2,1H3
• InChIKey: GDHSZHHQYSSXEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-methylpiperidin-4-yl)(2-phenylethyl)amino]-1-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-[(1-methylpiperidin-4-yl)(2-phenylethyl)amino]-1-(morpholin-4-yl)ethanone
• 别名: 1-methyl-N-[2-(4-morpholinyl)-2-oxoethyl]-N-(2-phenylethyl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.2459512
• LogD (pH = 7.4): -0.74495935
• Log P: 1.1300023
• 摩尔折射率: 101.5815 cm^3
• 极化性: 39.53168 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.79
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6