N-[2-(3-methoxyphenyl)-1-{1-[(2E)-4-methylpent-2-en-1-yl]piperidin-4-yl}ethyl]-N-methylpyridine-2-carboxamide

• ChemBase编号: 350318
• 分子式: C27H37N3O2
• 平均质量: 435.60158
• 单一同位素质量: 435.28857744
• SMILES: C(=O)(N(C(Cc1cc(OC)ccc1)C1CCN(CC1)C/C=C/C(C)C)C)c1ncccc1
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1ccccn1)C)C1CCN(CC1)C/C=C/C(C)C
• InChI: InChI=1S/C27H37N3O2/c1-21(2)9-8-16-30-17-13-23(14-18-30)26(20-22-10-7-11-24(19-22)32-4)29(3)27(31)25-12-5-6-15-28-25/h5-12,15,19,21,23,26H,13-14,16-18,20H2,1-4H3/b9-8+
• InChIKey: UVKGSRLGSSNSGI-CMDGGOBGSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)-1-{1-[(2E)-4-methylpent-2-en-1-yl]piperidin-4-yl}ethyl]-N-methylpyridine-2-carboxamide
• IUPAC传统名: N-[2-(3-methoxyphenyl)-1-{1-[(2E)-4-methylpent-2-en-1-yl]piperidin-4-yl}ethyl]-N-methylpyridine-2-carboxamide
• 别名: N-(2-(3-methoxyphenyl)-1-{1-[(2E)-4-methyl-2-penten-1-yl]-4-piperidinyl}ethyl)-N-methyl-2-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6653804
• LogD (pH = 7.4): 3.370414
• Log P: 4.691526
• 摩尔折射率: 132.1568 cm^3
• 极化性: 50.73615 Å^3
• 极化表面积: 45.67 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: 4.04
• LOG S: -4.71
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7