2-(dimethylamino)-1-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 399501
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: n1(c(ncc1)C1CCN(C(=O)CN(C)C)CC1)Cc1ccncc1
• Canonical SMILES: CN(CC(=O)N1CCC(CC1)c1nccn1Cc1ccncc1)C
• InChI: InChI=1S/C18H25N5O/c1-21(2)14-17(24)22-10-5-16(6-11-22)18-20-9-12-23(18)13-15-3-7-19-8-4-15/h3-4,7-9,12,16H,5-6,10-11,13-14H2,1-2H3
• InChIKey: HKPMLADEOJUGLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-1-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-1-{4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• 别名: N,N-dimethyl-2-oxo-2-{4-[1-(4-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}ethanamine

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 0.14
• LOG S: -1.72
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4

JChem

• LogD (pH = 5.5): -2.6067266
• LogD (pH = 7.4): -0.07341453
• Log P: 0.31333593
• 摩尔折射率: 94.2324 cm^3
• 极化性: 36.175224 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0