N-methyl-N-{[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-1,2,3,4-tetrahydronaphthalen-1-amine

• ChemBase编号: 580087
• 分子式: C26H32N4O
• 平均质量: 416.55848
• 单一同位素质量: 416.25761166
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN(C1c2c(CCC1)cccc2)C)C(=O)N1CCCCC1
• Canonical SMILES: CN(C1CCCc2c1cccc2)Cc1c(nc2n1cccc2C)C(=O)N1CCCCC1
• InChI: InChI=1S/C26H32N4O/c1-19-10-9-17-30-23(24(27-25(19)30)26(31)29-15-6-3-7-16-29)18-28(2)22-14-8-12-20-11-4-5-13-21(20)22/h4-5,9-11,13,17,22H,3,6-8,12,14-16,18H2,1-2H3
• InChIKey: YRHBINDZPIYLBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-1,2,3,4-tetrahydronaphthalen-1-amine
• IUPAC传统名: N-methyl-N-{[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-1,2,3,4-tetrahydronaphthalen-1-amine
• 别名: N-methyl-N-{[8-methyl-2-(1-piperidinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-1,2,3,4-tetrahydro-1-naphthalenamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7334403
• LogD (pH = 7.4): 3.508006
• Log P: 4.3818436
• 摩尔折射率: 126.834 cm^3
• 极化性: 47.73772 Å^3
• 极化表面积: 40.85 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: 4
• 质子供体: 0
• Log P: 4.28
• LOG S: -3.58
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 4