N-[(4-fluorophenyl)methyl]-3-{1-[(3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}propanamide

• ChemBase编号: 458114
• 分子式: C25H30FN3O
• 平均质量: 407.5236032
• 单一同位素质量: 407.23729082
• SMILES: c1([nH]c2c(c1C)cccc2)CN1CCC(CCC(=O)NCc2ccc(F)cc2)CC1
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCC1CCN(CC1)Cc1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C25H30FN3O/c1-18-22-4-2-3-5-23(22)28-24(18)17-29-14-12-19(13-15-29)8-11-25(30)27-16-20-6-9-21(26)10-7-20/h2-7,9-10,19,28H,8,11-17H2,1H3,(H,27,30)
• InChIKey: LSATTYVOVZPBFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-3-{1-[(3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-3-{1-[(3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}propanamide
• 别名: N-(4-fluorobenzyl)-3-{1-[(3-methyl-1H-indol-2-yl)methyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.981303
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.1639563
• LogD (pH = 7.4): 2.676164
• Log P: 4.4370165
• 摩尔折射率: 119.7118 cm^3
• 极化性: 46.97141 Å^3
• 极化表面积: 48.13 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: 2
• 质子供体: 2
• Log P: 4.53
• LOG S: -5.63
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 7