N-[1-(3,5,7-trimethyl-1H-indole-2-carbonyl)piperidin-4-yl]pyridin-2-amine

• ChemBase编号: 685181
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N1CCC(Nc2ncccc2)CC1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)N1CCC(CC1)Nc1ccccn1
• InChI: InChI=1S/C22H26N4O/c1-14-12-15(2)20-18(13-14)16(3)21(25-20)22(27)26-10-7-17(8-11-26)24-19-6-4-5-9-23-19/h4-6,9,12-13,17,25H,7-8,10-11H2,1-3H3,(H,23,24)
• InChIKey: QCGMPLYJXVESAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5,7-trimethyl-1H-indole-2-carbonyl)piperidin-4-yl]pyridin-2-amine
• IUPAC传统名: N-[1-(3,5,7-trimethyl-1H-indole-2-carbonyl)piperidin-4-yl]pyridin-2-amine
• 别名: N-{1-[(3,5,7-trimethyl-1H-indol-2-yl)carbonyl]-4-piperidinyl}-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 14.057032
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.500946
• LogD (pH = 7.4): 3.4272377
• Log P: 3.4897113
• 摩尔折射率: 110.8888 cm^3
• 极化性: 41.99675 Å^3
• 极化表面积: 61.02 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: 2
• 质子供体: 2
• Log P: 2.5
• LOG S: -3.98
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3