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

• ChemBase编号: 548382
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N1CCC(Nc2ncccc2)CC1
• Canonical SMILES: O=C(c1[nH]c2c(c1C)c(C)ccc2C)N1CCC(CC1)Nc1ccccn1
• InChI: InChI=1S/C22H26N4O/c1-14-7-8-15(2)20-19(14)16(3)21(25-20)22(27)26-12-9-17(10-13-26)24-18-6-4-5-11-23-18/h4-8,11,17,25H,9-10,12-13H2,1-3H3,(H,23,24)
• InChIKey: PMRLDWBBLVNQPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.201223
• 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: 41.99712 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