N-(1H-imidazol-2-ylmethyl)-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide

• ChemBase编号: 471140
• 分子式: C16H27N5O
• 平均质量: 305.41848
• 单一同位素质量: 305.22156051
• SMILES: N1(CC(C(=O)NCc2ncc[nH]2)CCC1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)C(=O)NCc1ncc[nH]1
• InChI: InChI=1S/C16H27N5O/c1-20-9-4-14(5-10-20)21-8-2-3-13(12-21)16(22)19-11-15-17-6-7-18-15/h6-7,13-14H,2-5,8-12H2,1H3,(H,17,18)(H,19,22)
• InChIKey: BPOGWOCTBDRBRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-imidazol-2-ylmethyl)-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-(1H-imidazol-2-ylmethyl)-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
• 别名: N-(1H-imidazol-2-ylmethyl)-1'-methyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.586732
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -6.132699
• LogD (pH = 7.4): -3.4410753
• Log P: -0.4581033
• 摩尔折射率: 87.2804 cm^3
• 极化性: 33.88562 Å^3
• 极化表面积: 64.26 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: 2
• Log P: -0.26
• LOG S: -2.52
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 4