N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)cyclohex-1-ene-1-carboxamide

• ChemBase编号: 369721
• 分子式: C24H36FN3O
• 平均质量: 401.5605432
• 单一同位素质量: 401.28424101
• SMILES: C(=O)(N(CC1CN(Cc2c(F)cccc2)CCC1)CCN(C)C)C1=CCCCC1
• Canonical SMILES: CN(CCN(C(=O)C1=CCCCC1)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C24H36FN3O/c1-26(2)15-16-28(24(29)21-10-4-3-5-11-21)18-20-9-8-14-27(17-20)19-22-12-6-7-13-23(22)25/h6-7,10,12-13,20H,3-5,8-9,11,14-19H2,1-2H3
• InChIKey: NDGZXZRUORZAKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)cyclohex-1-ene-1-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)cyclohex-1-ene-1-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[1-(2-fluorobenzyl)-3-piperidinyl]methyl}-1-cyclohexene-1-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6039503
• LogD (pH = 7.4): 1.9225848
• Log P: 3.7957368
• 摩尔折射率: 119.3558 cm^3
• 极化性: 45.68714 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.78
• LOG S: -2.6
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7