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

• ChemBase编号: 719144
• 分子式: C19H29N5
• 平均质量: 327.46706
• 单一同位素质量: 327.24229595
• SMILES: n1(c(ncc1)C)CCC1N(Cc2cnc(N(C)C)cc2)CCCC1
• Canonical SMILES: CN(c1ccc(cn1)CN1CCCCC1CCn1ccnc1C)C
• InChI: InChI=1S/C19H29N5/c1-16-20-10-13-23(16)12-9-18-6-4-5-11-24(18)15-17-7-8-19(21-14-17)22(2)3/h7-8,10,13-14,18H,4-6,9,11-12,15H2,1-3H3
• InChIKey: NPXDSLAKLSAYRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5294456
• LogD (pH = 7.4): 0.7482013
• Log P: 2.3995562
• 摩尔折射率: 100.2447 cm^3
• 极化性: 37.87768 Å^3
• 极化表面积: 37.19 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: 3
• 质子供体: 0
• Log P: 1.85
• LOG S: -2.16
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6