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

• ChemBase编号: 656092
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: C(=O)(N1CC(c2n(ccn2)Cc2ccncc2)CCC1)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C19H25N5O2/c25-19(22-10-12-26-13-11-22)24-8-1-2-17(15-24)18-21-7-9-23(18)14-16-3-5-20-6-4-16/h3-7,9,17H,1-2,8,10-15H2
• InChIKey: JAOSPWOXDFGIJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.44259912
• LogD (pH = 7.4): 0.44137105
• Log P: 0.47305104
• 摩尔折射率: 98.194 cm^3
• 极化性: 37.60729 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.12
• LOG S: -1.9
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 3