3-methoxy-1-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 558734
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: n1(c(ncc1)C1CCN(C(=O)CCOC)CC1)Cc1ccncc1
• Canonical SMILES: COCCC(=O)N1CCC(CC1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C18H24N4O2/c1-24-13-6-17(23)21-10-4-16(5-11-21)18-20-9-12-22(18)14-15-2-7-19-8-3-15/h2-3,7-9,12,16H,4-6,10-11,13-14H2,1H3
• InChIKey: PENIFXPLODSURE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-1-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-methoxy-1-{4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}propan-1-one
• 别名: 4-({2-[1-(3-methoxypropanoyl)-4-piperidinyl]-1H-imidazol-1-yl}methyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.44495
• LogD (pH = 7.4): 0.45144138
• Log P: 0.48472863
• 摩尔折射率: 91.9562 cm^3
• 极化性: 35.347633 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 0.17
• LOG S: -1.75
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6