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

• ChemBase编号: 532964
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: n1c(N(C)C)ccc(CN2CCN(CCN3CCOCC3)CC2)c1
• Canonical SMILES: CN(c1ccc(cn1)CN1CCN(CC1)CCN1CCOCC1)C
• InChI: InChI=1S/C18H31N5O/c1-20(2)18-4-3-17(15-19-18)16-23-9-7-21(8-10-23)5-6-22-11-13-24-14-12-22/h3-4,15H,5-14,16H2,1-2H3
• InChIKey: UTWNYWOECTUFSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.418541
• LogD (pH = 7.4): 0.10784381
• Log P: 1.0467352
• 摩尔折射率: 100.3296 cm^3
• 极化性: 38.322796 Å^3
• 极化表面积: 35.08 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: 5
• 质子供体: 0
• Log P: -0.13
• LOG S: -0.51
• 极化表面积: 35.08 Å^2
• 可自由旋转的化学键: 6