7-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidine-1-carbonyl}-2,3-dimethyl-1H-indole

• ChemBase编号: 850466
• 分子式: C27H34N4O2
• 平均质量: 446.58446
• 单一同位素质量: 446.26817635
• SMILES: c12[nH]c(c(c2cccc1C(=O)N1CC(N2CCN(c3c(OC)cccc3)CC2)CCC1)C)C
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)c1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C27H34N4O2/c1-19-20(2)28-26-22(19)9-6-10-23(26)27(32)31-13-7-8-21(18-31)29-14-16-30(17-15-29)24-11-4-5-12-25(24)33-3/h4-6,9-12,21,28H,7-8,13-18H2,1-3H3
• InChIKey: UXMYALODCWAEFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidine-1-carbonyl}-2,3-dimethyl-1H-indole
• IUPAC传统名: 7-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidine-1-carbonyl}-2,3-dimethyl-1H-indole
• 别名: 7-({3-[4-(2-methoxyphenyl)-1-piperazinyl]-1-piperidinyl}carbonyl)-2,3-dimethyl-1H-indole

理论计算性质

JChem

• 极化表面积: 51.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 16.08406
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2286012
• LogD (pH = 7.4): 3.833984
• Log P: 4.1477604
• 摩尔折射率: 134.4493 cm^3
• 极化性: 51.812275 Å^3

Provided by Chembridge

• 极化表面积: 51.81 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 3.79
• LOG S: -6.06