5-cyclopropanecarbonyl-1'-(piperidin-3-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 610216
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(CC2)C1CNCCC1
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C1CCCNC1)nc[nH]2)C1CC1
• InChI: InChI=1S/C19H29N5O/c25-18(14-3-4-14)24-9-5-16-17(22-13-21-16)19(24)6-10-23(11-7-19)15-2-1-8-20-12-15/h13-15,20H,1-12H2,(H,21,22)
• InChIKey: OIVZODZZJYPXKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-1'-(piperidin-3-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclopropanecarbonyl-1'-(piperidin-3-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclopropylcarbonyl)-1'-piperidin-3-yl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.35154
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.1785827
• LogD (pH = 7.4): -2.49504
• Log P: -0.028362427
• 摩尔折射率: 97.4277 cm^3
• 极化性: 37.950123 Å^3
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.03
• LOG S: -3.04
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 2