3,4,5-trimethoxy-N-({4-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)benzamide

• ChemBase编号: 316783
• 分子式: C30H37N3O5
• 平均质量: 519.63188
• 单一同位素质量: 519.2733213
• SMILES: C(=O)(N(Cc1ncccc1)Cc1ccc(cc1)OCCN1CCCCC1)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)N(Cc1ccccn1)Cc1ccc(cc1)OCCN1CCCCC1
• InChI: InChI=1S/C30H37N3O5/c1-35-27-19-24(20-28(36-2)29(27)37-3)30(34)33(22-25-9-5-6-14-31-25)21-23-10-12-26(13-11-23)38-18-17-32-15-7-4-8-16-32/h5-6,9-14,19-20H,4,7-8,15-18,21-22H2,1-3H3
• InChIKey: VXUJAXKQTIZYSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4,5-trimethoxy-N-({4-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)benzamide
• IUPAC传统名: 3,4,5-trimethoxy-N-({4-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)benzamide
• 别名: 3,4,5-trimethoxy-N-{4-[2-(1-piperidinyl)ethoxy]benzyl}-N-(2-pyridinylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.68243897
• LogD (pH = 7.4): 2.3543658
• Log P: 3.8223095
• 摩尔折射率: 147.4898 cm^3
• 极化性: 57.048237 Å^3
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.2
• LOG S: -4.29
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 9