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

• ChemBase编号: 455530
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: n1c(N(C)C)ccc(CN2CCC(C(N3CCOCC3)C)CC2)c1
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C19H32N4O/c1-16(23-10-12-24-13-11-23)18-6-8-22(9-7-18)15-17-4-5-19(20-14-17)21(2)3/h4-5,14,16,18H,6-13,15H2,1-3H3
• InChIKey: BUOXKDCGOXPDKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-({4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}methyl)pyridin-2-amine
• IUPAC传统名: N,N-dimethyl-5-({4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}methyl)pyridin-2-amine
• 别名: N,N-dimethyl-5-({4-[1-(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): -3.3678231
• LogD (pH = 7.4): 0.08491406
• Log P: 2.084953
• 摩尔折射率: 100.9483 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.51
• LOG S: -1.91
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 5