(1-{1-[5-(1H-imidazol-1-ylmethyl)pyridin-2-yl]piperidin-4-yl}ethyl)dimethylamine

• ChemBase编号: 640294
• 分子式: C18H27N5
• 平均质量: 313.44048
• 单一同位素质量: 313.22664589
• SMILES: N1(c2ncc(Cn3cncc3)cc2)CCC(C(N(C)C)C)CC1
• Canonical SMILES: CN(C(C1CCN(CC1)c1ccc(cn1)Cn1cncc1)C)C
• InChI: InChI=1S/C18H27N5/c1-15(21(2)3)17-6-9-23(10-7-17)18-5-4-16(12-20-18)13-22-11-8-19-14-22/h4-5,8,11-12,14-15,17H,6-7,9-10,13H2,1-3H3
• InChIKey: SHSYUGNETWHHMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{1-[5-(1H-imidazol-1-ylmethyl)pyridin-2-yl]piperidin-4-yl}ethyl)dimethylamine
• IUPAC传统名: (1-{1-[5-(imidazol-1-ylmethyl)pyridin-2-yl]piperidin-4-yl}ethyl)dimethylamine
• 别名: (1-{1-[5-(1H-imidazol-1-ylmethyl)-2-pyridinyl]-4-piperidinyl}ethyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.7102838
• LogD (pH = 7.4): -0.69974446
• Log P: 2.1917357
• 摩尔折射率: 95.7952 cm^3
• 极化性: 36.114536 Å^3
• 极化表面积: 37.19 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: 0
• Log P: 1.14
• LOG S: -1.45
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5