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

• ChemBase编号: 375542
• 分子式: C25H28ClN3O2
• 平均质量: 437.96172
• 单一同位素质量: 437.18700483
• SMILES: C(=O)(N(C(Cc1c(Cl)cccc1)C1CCN(Cc2ncccc2)CC1)C)c1occc1
• Canonical SMILES: CN(C(=O)c1ccco1)C(C1CCN(CC1)Cc1ccccn1)Cc1ccccc1Cl
• InChI: InChI=1S/C25H28ClN3O2/c1-28(25(30)24-10-6-16-31-24)23(17-20-7-2-3-9-22(20)26)19-11-14-29(15-12-19)18-21-8-4-5-13-27-21/h2-10,13,16,19,23H,11-12,14-15,17-18H2,1H3
• InChIKey: QVPCAUHMHWPQRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 4.0841103
• 摩尔折射率: 123.3659 cm^3
• 极化性: 47.55408 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1023502
• LogD (pH = 7.4): 3.7353225

Provided by Chembridge

• Log P: 3.34
• LOG S: -4.17
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 0