N-cyclopropyl-N-(1-{1-[(4-methoxy-3-methylphenyl)methyl]piperidin-4-yl}-2-phenylethyl)furan-2-carboxamide

• ChemBase编号: 396115
• 分子式: C30H36N2O3
• 平均质量: 472.61844
• 单一同位素质量: 472.27259302
• SMILES: N(C(=O)c1occc1)(C(C1CCN(Cc2cc(c(cc2)OC)C)CC1)Cc1ccccc1)C1CC1
• Canonical SMILES: COc1ccc(cc1C)CN1CCC(CC1)C(N(C(=O)c1ccco1)C1CC1)Cc1ccccc1
• InChI: InChI=1S/C30H36N2O3/c1-22-19-24(10-13-28(22)34-2)21-31-16-14-25(15-17-31)27(20-23-7-4-3-5-8-23)32(26-11-12-26)30(33)29-9-6-18-35-29/h3-10,13,18-19,25-27H,11-12,14-17,20-21H2,1-2H3
• InChIKey: DSDRZEUWYWGYTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-(1-{1-[(4-methoxy-3-methylphenyl)methyl]piperidin-4-yl}-2-phenylethyl)furan-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-(1-{1-[(4-methoxy-3-methylphenyl)methyl]piperidin-4-yl}-2-phenylethyl)furan-2-carboxamide
• 别名: N-cyclopropyl-N-{1-[1-(4-methoxy-3-methylbenzyl)-4-piperidinyl]-2-phenylethyl}-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4433548
• LogD (pH = 7.4): 4.160977
• Log P: 5.437581
• 摩尔折射率: 139.9558 cm^3
• 极化性: 53.8341 Å^3
• 极化表面积: 45.92 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: 4.89
• LOG S: -4.6
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 8