3-({2-[1-(1-methylpiperidine-3-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine

• ChemBase编号: 341309
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: n1(c(ncc1)C1CCN(C(=O)C2CN(CCC2)C)CC1)Cc1cnccc1
• Canonical SMILES: CN1CCCC(C1)C(=O)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C21H29N5O/c1-24-10-3-5-19(16-24)21(27)25-11-6-18(7-12-25)20-23-9-13-26(20)15-17-4-2-8-22-14-17/h2,4,8-9,13-14,18-19H,3,5-7,10-12,15-16H2,1H3
• InChIKey: NCEZICZRYHMPPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[1-(1-methylpiperidine-3-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 3-({2-[1-(1-methylpiperidine-3-carbonyl)piperidin-4-yl]imidazol-1-yl}methyl)pyridine
• 别名: 3-[(2-{1-[(1-methyl-3-piperidinyl)carbonyl]-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): -2.9943366
• LogD (pH = 7.4): -0.6320205
• Log P: 1.0643708
• 摩尔折射率: 106.3757 cm^3
• 极化性: 40.973 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.8
• LOG S: -1.26
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4