N-cyclopropyl-N-(1-{1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl}-2-phenylethyl)furan-2-carboxamide

• ChemBase编号: 324862
• 分子式: C30H36N2O4
• 平均质量: 488.61784
• 单一同位素质量: 488.26750764
• SMILES: N(C(=O)c1occc1)(C(C1CCN(Cc2c(ccc(c2)OC)OC)CC1)Cc1ccccc1)C1CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCC(CC1)C(N(C(=O)c1ccco1)C1CC1)Cc1ccccc1)OC
• InChI: InChI=1S/C30H36N2O4/c1-34-26-12-13-28(35-2)24(20-26)21-31-16-14-23(15-17-31)27(19-22-7-4-3-5-8-22)32(25-10-11-25)30(33)29-9-6-18-36-29/h3-9,12-13,18,20,23,25,27H,10-11,14-17,19,21H2,1-2H3
• InChIKey: UAQGIOLOXDPREH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-(1-{1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl}-2-phenylethyl)furan-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-(1-{1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl}-2-phenylethyl)furan-2-carboxamide
• 别名: N-cyclopropyl-N-{1-[1-(2,5-dimethoxybenzyl)-4-piperidinyl]-2-phenylethyl}-2-furamide

理论计算性质

JChem

• LogD (pH = 7.4): 4.0242057
• Log P: 4.766488
• 摩尔折射率: 141.3778 cm^3
• 极化性: 54.57797 Å^3
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2556515

Provided by Chembridge

• Log P: 4.48
• LOG S: -3.77
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 0