N-{1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N-methylfuran-2-carboxamide

• ChemBase编号: 431928
• 分子式: C29H34N2O3
• 平均质量: 458.59186
• 单一同位素质量: 458.25694296
• SMILES: C(=O)(N(C(Cc1cc(OC)ccc1)C1CCN(C2Cc3c(C2)cccc3)CC1)C)c1occc1
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1ccco1)C)C1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C29H34N2O3/c1-30(29(32)28-11-6-16-34-28)27(18-21-7-5-10-26(17-21)33-2)22-12-14-31(15-13-22)25-19-23-8-3-4-9-24(23)20-25/h3-11,16-17,22,25,27H,12-15,18-20H2,1-2H3
• InChIKey: BMQSETLTWXVBTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N-methylfuran-2-carboxamide
• IUPAC传统名: N-{1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N-methylfuran-2-carboxamide
• 别名: N-[1-[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]-2-(3-methoxyphenyl)ethyl]-N-methyl-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4702182
• LogD (pH = 7.4): 2.780148
• Log P: 4.846912
• 摩尔折射率: 135.4382 cm^3
• 极化性: 51.911945 Å^3
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.97
• LOG S: -5.27
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 6