N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-1H-indole-5-carboxamide

• ChemBase编号: 319790
• 分子式: C28H35N3O2
• 平均质量: 445.5964
• 单一同位素质量: 445.27292738
• SMILES: N(C(=O)c1cc2c([nH]cc2)cc1)(CC1OCCC1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C(c1ccc2c(c1)cc[nH]2)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C28H35N3O2/c1-21-5-2-3-6-25(21)19-30-14-11-22(12-15-30)18-31(20-26-7-4-16-33-26)28(32)24-8-9-27-23(17-24)10-13-29-27/h2-3,5-6,8-10,13,17,22,26,29H,4,7,11-12,14-16,18-20H2,1H3
• InChIKey: SMCVOOZIAQYVGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-1H-indole-5-carboxamide
• IUPAC传统名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-1H-indole-5-carboxamide
• 别名: N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-1H-indole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.915638
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2214365
• LogD (pH = 7.4): 2.70569
• Log P: 4.5138907
• 摩尔折射率: 134.1939 cm^3
• 极化性: 52.622517 Å^3
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.69
• LOG S: -5.4
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 7