N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)-1H-indole-5-carboxamide

• ChemBase编号: 525219
• 分子式: C27H35N3O2
• 平均质量: 433.5857
• 单一同位素质量: 433.27292738
• SMILES: N(C(=O)c1cc2c([nH]cc2)cc1)(CC1CCN(Cc2c(OC)cccc2)CC1)CC(C)C
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(C(=O)c1ccc2c(c1)cc[nH]2)CC(C)C
• InChI: InChI=1S/C27H35N3O2/c1-20(2)17-30(27(31)23-8-9-25-22(16-23)10-13-28-25)18-21-11-14-29(15-12-21)19-24-6-4-5-7-26(24)32-3/h4-10,13,16,20-21,28H,11-12,14-15,17-19H2,1-3H3
• InChIKey: BLJCMYRLAVEHSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)-1H-indole-5-carboxamide
• IUPAC传统名: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)-1H-indole-5-carboxamide
• 别名: N-isobutyl-N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-1H-indole-5-carboxamide

理论计算性质

JChem

• Log P: 4.6685123
• 摩尔折射率: 131.1054 cm^3
• 极化性: 51.57696 Å^3
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.916751
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8748076
• LogD (pH = 7.4): 3.6395588

Provided by Chembridge

• Log P: 4.74
• LOG S: -5.19
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1