N,N-dimethyl-5-({2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}methyl)pyridin-2-amine

• ChemBase编号: 538123
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: N1(Cc2cnc(N(C)C)cc2)C(CCN2CCOCC2)CCCC1
• Canonical SMILES: CN(c1ccc(cn1)CN1CCCCC1CCN1CCOCC1)C
• InChI: InChI=1S/C19H32N4O/c1-21(2)19-7-6-17(15-20-19)16-23-9-4-3-5-18(23)8-10-22-11-13-24-14-12-22/h6-7,15,18H,3-5,8-14,16H2,1-2H3
• InChIKey: MVLKZGHRZLHOOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-({2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}methyl)pyridin-2-amine
• IUPAC传统名: N,N-dimethyl-5-({2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}methyl)pyridin-2-amine
• 别名: N,N-dimethyl-5-({2-[2-(4-morpholinyl)ethyl]-1-piperidinyl}methyl)-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7686447
• LogD (pH = 7.4): 0.40169576
• Log P: 2.1697085
• 摩尔折射率: 100.9571 cm^3
• 极化性: 38.64099 Å^3
• 极化表面积: 31.84 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: 1.65
• LOG S: -2.03
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 6