1-{1'-[2-(morpholin-4-yl)acetyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one

• ChemBase编号: 713410
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)CN1CCOCC1)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)CN1CCOCC1)nc[nH]2
• InChI: InChI=1S/C19H29N5O3/c1-2-16(25)24-6-3-15-18(21-14-20-15)19(24)4-7-23(8-5-19)17(26)13-22-9-11-27-12-10-22/h14H,2-13H2,1H3,(H,20,21)
• InChIKey: CJMJBSWOLCUIGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1'-[2-(morpholin-4-yl)acetyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one
• IUPAC传统名: 1-{1'-[2-(morpholin-4-yl)acetyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one
• 别名: 1'-(morpholin-4-ylacetyl)-5-propionyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349973
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2088037
• LogD (pH = 7.4): -1.3306608
• Log P: -1.3088915
• 摩尔折射率: 101.4945 cm^3
• 极化性: 39.095062 Å^3
• 极化表面积: 81.77 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: 5
• 质子供体: 1
• Log P: -0.09
• LOG S: -3.17
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 3