N-[2-(dimethylamino)ethyl]-3-fluoro-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)benzamide

• ChemBase编号: 859252
• 分子式: C25H34FN3O2
• 平均质量: 427.5547632
• 单一同位素质量: 427.26350556
• SMILES: C(=O)(N(CC1CN(Cc2c(OC)cccc2)CCC1)CCN(C)C)c1cc(F)ccc1
• Canonical SMILES: COc1ccccc1CN1CCCC(C1)CN(C(=O)c1cccc(c1)F)CCN(C)C
• InChI: InChI=1S/C25H34FN3O2/c1-27(2)14-15-29(25(30)21-10-6-11-23(26)16-21)18-20-8-7-13-28(17-20)19-22-9-4-5-12-24(22)31-3/h4-6,9-12,16,20H,7-8,13-15,17-19H2,1-3H3
• InChIKey: RYDHEAXFQMDPTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-3-fluoro-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)benzamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-3-fluoro-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)benzamide
• 别名: N-[2-(dimethylamino)ethyl]-3-fluoro-N-{[1-(2-methoxybenzyl)-3-piperidinyl]methyl}benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1159568
• LogD (pH = 7.4): 1.404635
• Log P: 3.52835
• 摩尔折射率: 124.4114 cm^3
• 极化性: 47.499382 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.6
• LOG S: -2.67
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7