1-(3-methylphenyl)-N-[2-(morpholin-4-yl)propyl]piperidin-4-amine

• ChemBase编号: 354734
• 分子式: C19H31N3O
• 平均质量: 317.46894
• 单一同位素质量: 317.24671263
• SMILES: N1(c2cc(ccc2)C)CCC(NCC(N2CCOCC2)C)CC1
• Canonical SMILES: Cc1cccc(c1)N1CCC(CC1)NCC(N1CCOCC1)C
• InChI: InChI=1S/C19H31N3O/c1-16-4-3-5-19(14-16)22-8-6-18(7-9-22)20-15-17(2)21-10-12-23-13-11-21/h3-5,14,17-18,20H,6-13,15H2,1-2H3
• InChIKey: XDSFUCXAOOXHBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylphenyl)-N-[2-(morpholin-4-yl)propyl]piperidin-4-amine
• IUPAC传统名: 1-(3-methylphenyl)-N-[2-(morpholin-4-yl)propyl]piperidin-4-amine
• 别名: 1-(3-methylphenyl)-N-(2-morpholin-4-ylpropyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8559495
• LogD (pH = 7.4): -0.17847036
• Log P: 2.4551883
• 摩尔折射率: 97.1966 cm^3
• 极化性: 37.63783 Å^3
• 极化表面积: 27.74 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: 3
• 质子供体: 1
• Log P: 2.94
• LOG S: -3.02
• 极化表面积: 27.74 Å^2
• 可自由旋转的化学键: 5