1-(cyclohexylmethyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-amine

• ChemBase编号: 735219
• 分子式: C20H31FN2O
• 平均质量: 334.4713432
• 单一同位素质量: 334.24204184
• SMILES: N1(CC2CCCCC2)CC(NCc2cc(c(cc2)OC)F)CCC1
• Canonical SMILES: COc1ccc(cc1F)CNC1CCCN(C1)CC1CCCCC1
• InChI: InChI=1S/C20H31FN2O/c1-24-20-10-9-17(12-19(20)21)13-22-18-8-5-11-23(15-18)14-16-6-3-2-4-7-16/h9-10,12,16,18,22H,2-8,11,13-15H2,1H3
• InChIKey: MTTNCEAOECIPGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-amine
• IUPAC传统名: 1-(cyclohexylmethyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-amine
• 别名: 1-(cyclohexylmethyl)-N-(3-fluoro-4-methoxybenzyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3461352
• LogD (pH = 7.4): 1.7999535
• Log P: 4.1151175
• 摩尔折射率: 96.9609 cm^3
• 极化性: 38.0277 Å^3
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.98
• LOG S: -3.25
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 5