4-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}morpholine

• ChemBase编号: 692230
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: C(=O)(N1CCC(c2n(Cc3cnccc3)ccn2)CC1)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C19H25N5O2/c25-19(23-10-12-26-13-11-23)22-7-3-17(4-8-22)18-21-6-9-24(18)15-16-2-1-5-20-14-16/h1-2,5-6,9,14,17H,3-4,7-8,10-13,15H2
• InChIKey: BVZQGKAVVZONSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}morpholine
• IUPAC传统名: 4-{4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}morpholine
• 别名: 4-({4-[1-(3-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)morpholine

理论计算性质

Provided by Chembridge

• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 0.08
• LOG S: -1.87

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5116203
• LogD (pH = 7.4): 0.28631058
• Log P: 0.3171436
• 摩尔折射率: 98.348 cm^3
• 极化性: 37.60897 Å^3
• 极化表面积: 63.49 Å^2