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

• ChemBase编号: 610393
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: C(=O)(N1CC(c2n(Cc3cnccc3)ccn2)CCC1)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)N1CCCC(C1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C19H25N5O2/c25-19(22-9-11-26-12-10-22)24-7-2-4-17(15-24)18-21-6-8-23(18)14-16-3-1-5-20-13-16/h1,3,5-6,8,13,17H,2,4,7,9-12,14-15H2
• InChIKey: CTTWATDEMGJJDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}morpholine
• IUPAC传统名: 4-{3-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}morpholine
• 别名: 4-({3-[1-(3-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): -0.34176186
• LogD (pH = 7.4): 0.44382167
• Log P: 0.47305104
• 摩尔折射率: 98.194 cm^3
• 极化性: 37.608883 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