1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-4-[1-(pyrrolidin-1-yl)ethyl]piperidine

• ChemBase编号: 449933
• 分子式: C20H30N4
• 平均质量: 326.479
• 单一同位素质量: 326.24704698
• SMILES: c1(n2c(nc1C)cccc2)CN1CCC(C(N2CCCC2)C)CC1
• Canonical SMILES: CC(N1CCCC1)C1CCN(CC1)Cc1c(C)nc2n1cccc2
• InChI: InChI=1S/C20H30N4/c1-16-19(24-12-4-3-7-20(24)21-16)15-22-13-8-18(9-14-22)17(2)23-10-5-6-11-23/h3-4,7,12,17-18H,5-6,8-11,13-15H2,1-2H3
• InChIKey: HVULPKCTIDCLRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-4-[1-(pyrrolidin-1-yl)ethyl]piperidine
• IUPAC传统名: 1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-4-[1-(pyrrolidin-1-yl)ethyl]piperidine
• 别名: 2-methyl-3-({4-[1-(1-pyrrolidinyl)ethyl]-1-piperidinyl}methyl)imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -4.3069253
• LogD (pH = 7.4): -2.0030067
• Log P: 2.0620968
• 摩尔折射率: 101.177 cm^3
• 极化性: 38.767532 Å^3
• 极化表面积: 23.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.0
• LOG S: -3.13
• 极化表面积: 23.78 Å^2
• 可自由旋转的化学键: 4