N-[2-(2-chlorophenyl)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide

• ChemBase编号: 844940
• 分子式: C28H31ClN2O4
• 平均质量: 495.00974
• 单一同位素质量: 494.19723516
• SMILES: C(=O)(N(C(Cc1c(Cl)cccc1)C1CCN(Cc2cc3c(OCCO3)cc2)CC1)C)c1occc1
• Canonical SMILES: O=C(N(C(C1CCN(CC1)Cc1ccc2c(c1)OCCO2)Cc1ccccc1Cl)C)c1ccco1
• InChI: InChI=1S/C28H31ClN2O4/c1-30(28(32)26-7-4-14-33-26)24(18-22-5-2-3-6-23(22)29)21-10-12-31(13-11-21)19-20-8-9-25-27(17-20)35-16-15-34-25/h2-9,14,17,21,24H,10-13,15-16,18-19H2,1H3
• InChIKey: VWYLTOZSAWDXEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-chlorophenyl)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide
• IUPAC传统名: N-[2-(2-chlorophenyl)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide
• 别名: N-{2-(2-chlorophenyl)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-piperidinyl]ethyl}-N-methyl-2-furamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1100934
• LogD (pH = 7.4): 3.8841538
• Log P: 4.7334433
• 摩尔折射率: 137.0024 cm^3
• 极化性: 52.76774 Å^3
• 极化表面积: 55.15 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: 5
• 质子供体: 0
• Log P: 4.76
• LOG S: -4.7
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 7