N-[2-(2-chlorophenyl)-1-[1-(1H-indol-2-ylmethyl)piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide

• ChemBase编号: 609852
• 分子式: C28H30ClN3O2
• 平均质量: 476.0097
• 单一同位素质量: 475.2026549
• SMILES: C(=O)(N(C(Cc1c(Cl)cccc1)C1CCN(Cc2[nH]c3c(c2)cccc3)CC1)C)c1occc1
• Canonical SMILES: CN(C(=O)c1ccco1)C(C1CCN(CC1)Cc1cc2c([nH]1)cccc2)Cc1ccccc1Cl
• InChI: InChI=1S/C28H30ClN3O2/c1-31(28(33)27-11-6-16-34-27)26(18-21-7-2-4-9-24(21)29)20-12-14-32(15-13-20)19-23-17-22-8-3-5-10-25(22)30-23/h2-11,16-17,20,26,30H,12-15,18-19H2,1H3
• InChIKey: QRKNFKNLHVQHSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.660733
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3911378
• LogD (pH = 7.4): 4.147678
• Log P: 5.239074
• 摩尔折射率: 137.009 cm^3
• 极化性: 53.66395 Å^3
• 极化表面积: 52.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.82
• LOG S: -5.89
• 极化表面积: 52.48 Å^2
• 可自由旋转的化学键: 7