3,4,7-trimethyl-2-[4-(pyridin-4-yloxy)piperidine-1-carbonyl]-1H-indole

• ChemBase编号: 675497
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N1CCC(CC1)Oc1ccncc1
• Canonical SMILES: O=C(c1[nH]c2c(c1C)c(C)ccc2C)N1CCC(CC1)Oc1ccncc1
• InChI: InChI=1S/C22H25N3O2/c1-14-4-5-15(2)20-19(14)16(3)21(24-20)22(26)25-12-8-18(9-13-25)27-17-6-10-23-11-7-17/h4-7,10-11,18,24H,8-9,12-13H2,1-3H3
• InChIKey: BWAHKMPGHUFGNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4,7-trimethyl-2-[4-(pyridin-4-yloxy)piperidine-1-carbonyl]-1H-indole
• IUPAC传统名: 3,4,7-trimethyl-2-[4-(pyridin-4-yloxy)piperidine-1-carbonyl]-1H-indole
• 别名: 3,4,7-trimethyl-2-{[4-(4-pyridinyloxy)-1-piperidinyl]carbonyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 14.201131
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5445893
• LogD (pH = 7.4): 3.2219305
• Log P: 3.2648044
• 摩尔折射率: 106.8447 cm^3
• 极化性: 41.521515 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.92
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3