2-(cyclohex-1-en-1-yl)-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 829421
• 分子式: C28H37N3O
• 平均质量: 431.61288
• 单一同位素质量: 431.29366282
• SMILES: C(=O)(N(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1)CC1=CCCCC1
• Canonical SMILES: O=C(N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C)CC1=CCCCC1
• InChI: InChI=1S/C28H37N3O/c1-23-8-5-6-12-27(23)22-30-16-13-25(14-17-30)20-31(21-26-11-7-15-29-19-26)28(32)18-24-9-3-2-4-10-24/h5-9,11-12,15,19,25H,2-4,10,13-14,16-18,20-22H2,1H3
• InChIKey: RQYDISGJMNZWJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohex-1-en-1-yl)-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: 2-(cyclohex-1-en-1-yl)-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)acetamide
• 别名: 2-(1-cyclohexen-1-yl)-N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N-(3-pyridinylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.180961
• LogD (pH = 7.4): 2.7364798
• Log P: 4.54569
• 摩尔折射率: 133.2652 cm^3
• 极化性: 51.327377 Å^3
• 极化表面积: 36.44 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: 4.75
• LOG S: -4.64
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8