N-{[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl}-1-methyl-N-(pyridin-4-ylmethyl)piperidine-2-carboxamide

• ChemBase编号: 540194
• 分子式: C30H35N3O3
• 平均质量: 485.6172
• 单一同位素质量: 485.267842
• SMILES: C(=O)(N(Cc1cc(c(OC2Cc3c(C2)cccc3)cc1)OC)Cc1ccncc1)C1N(C)CCCC1
• Canonical SMILES: COc1cc(ccc1OC1Cc2c(C1)cccc2)CN(C(=O)C1CCCCN1C)Cc1ccncc1
• InChI: InChI=1S/C30H35N3O3/c1-32-16-6-5-9-27(32)30(34)33(20-22-12-14-31-15-13-22)21-23-10-11-28(29(17-23)35-2)36-26-18-24-7-3-4-8-25(24)19-26/h3-4,7-8,10-15,17,26-27H,5-6,9,16,18-21H2,1-2H3
• InChIKey: WBRFOKOTDJENMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl}-1-methyl-N-(pyridin-4-ylmethyl)piperidine-2-carboxamide
• IUPAC传统名: N-{[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl}-1-methyl-N-(pyridin-4-ylmethyl)piperidine-2-carboxamide
• 别名: N-[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxybenzyl]-1-methyl-N-(4-pyridinylmethyl)-2-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1424584
• LogD (pH = 7.4): 3.9256501
• Log P: 4.3996058
• 摩尔折射率: 141.9177 cm^3
• 极化性: 55.03198 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.28
• LOG S: -4.01
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 7