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

• ChemBase编号: 442317
• 分子式: C27H34N4O
• 平均质量: 430.58506
• 单一同位素质量: 430.27326173
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN[C@H]1[C@H](c2ccccc2)CCCC1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CN[C@@H]1CCCC[C@H]1c1ccccc1)cccc2C)N1CCCCC1
• InChI: InChI=1S/C27H34N4O/c1-20-11-10-18-31-24(25(29-26(20)31)27(32)30-16-8-3-9-17-30)19-28-23-15-7-6-14-22(23)21-12-4-2-5-13-21/h2,4-5,10-13,18,22-23,28H,3,6-9,14-17,19H2,1H3/t22-,23+/m0/s1
• InChIKey: FAGCSPOQFFNZPD-XZOQPEGZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S)-N-{[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-2-phenylcyclohexan-1-amine
• IUPAC传统名: (1R,2S)-N-{[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-2-phenylcyclohexan-1-amine
• 别名: (1R*,2S*)-N-{[8-methyl-2-(1-piperidinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-2-phenylcyclohexanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4600301
• LogD (pH = 7.4): 2.7528348
• Log P: 4.583577
• 摩尔折射率: 130.3257 cm^3
• 极化性: 49.585194 Å^3
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.66
• LOG S: -5.64
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 5