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

• ChemBase编号: 499585
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)c1c(N(C)C)cccc1)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1ccccc1N(C)C)nc[nH]2
• InChI: InChI=1S/C22H29N5O2/c1-4-19(28)27-12-9-17-20(24-15-23-17)22(27)10-13-26(14-11-22)21(29)16-7-5-6-8-18(16)25(2)3/h5-8,15H,4,9-14H2,1-3H3,(H,23,24)
• InChIKey: SLRRFUAHEYCDFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1'-[2-(dimethylamino)benzoyl]-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-(dimethylamino)benzoyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one
• 别名: N,N-dimethyl-2-[(5-propionyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)carbonyl]aniline

理论计算性质

JChem

• Acid pKa: 12.349973
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.52543837
• LogD (pH = 7.4): 0.9682301
• Log P: 0.98032874
• 摩尔折射率: 114.0901 cm^3
• 极化性: 42.561943 Å^3
• 极化表面积: 72.54 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: 3
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.6
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 3