N-cyclopropyl-N-(1-{1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperidin-4-yl}-2-phenylethyl)furan-2-carboxamide

• ChemBase编号: 525451
• 分子式: C31H36N2O3
• 平均质量: 484.62914
• 单一同位素质量: 484.27259302
• SMILES: N(C(=O)c1occc1)(C(C1CCN(CC1)C/C=C/c1ccc(cc1)OC)Cc1ccccc1)C1CC1
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CCC(CC1)C(N(C(=O)c1ccco1)C1CC1)Cc1ccccc1
• InChI: InChI=1S/C31H36N2O3/c1-35-28-15-11-24(12-16-28)9-5-19-32-20-17-26(18-21-32)29(23-25-7-3-2-4-8-25)33(27-13-14-27)31(34)30-10-6-22-36-30/h2-12,15-16,22,26-27,29H,13-14,17-21,23H2,1H3/b9-5+
• InChIKey: NPMXZSBPOJFQIT-WEVVVXLNSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-(1-{1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperidin-4-yl}-2-phenylethyl)furan-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-(1-{1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperidin-4-yl}-2-phenylethyl)furan-2-carboxamide
• 别名: N-cyclopropyl-N-(1-{1-[(2E)-3-(4-methoxyphenyl)-2-propen-1-yl]-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): 2.7539153
• LogD (pH = 7.4): 4.5202823
• Log P: 5.5340753
• 摩尔折射率: 145.2332 cm^3
• 极化性: 55.59367 Å^3
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.98
• LOG S: -4.96
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 9