N-{[3-(cyclopentyloxy)-4-methoxyphenyl]methyl}-4-(3-fluorophenyl)-N-(pyridin-4-ylmethyl)benzamide

• ChemBase编号: 515913
• 分子式: C32H31FN2O3
• 平均质量: 510.5985432
• 单一同位素质量: 510.23187108
• SMILES: N(C(=O)c1ccc(c2cc(F)ccc2)cc1)(Cc1cc(OC2CCCC2)c(cc1)OC)Cc1ccncc1
• Canonical SMILES: COc1ccc(cc1OC1CCCC1)CN(C(=O)c1ccc(cc1)c1cccc(c1)F)Cc1ccncc1
• InChI: InChI=1S/C32H31FN2O3/c1-37-30-14-9-24(19-31(30)38-29-7-2-3-8-29)22-35(21-23-15-17-34-18-16-23)32(36)26-12-10-25(11-13-26)27-5-4-6-28(33)20-27/h4-6,9-20,29H,2-3,7-8,21-22H2,1H3
• InChIKey: RRFBWQISYVHXGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(cyclopentyloxy)-4-methoxyphenyl]methyl}-4-(3-fluorophenyl)-N-(pyridin-4-ylmethyl)benzamide
• IUPAC传统名: N-{[3-(cyclopentyloxy)-4-methoxyphenyl]methyl}-4-(3-fluorophenyl)-N-(pyridin-4-ylmethyl)benzamide
• 别名: N-[3-(cyclopentyloxy)-4-methoxybenzyl]-3'-fluoro-N-(4-pyridinylmethyl)-4-biphenylcarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 6.2222013
• LogD (pH = 7.4): 6.330179
• Log P: 6.3317986
• 摩尔折射率: 146.6903 cm^3
• 极化性: 57.40341 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.62
• LOG S: -7.43
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8