N-[(3,4-dimethoxyphenyl)methyl]-4-(piperidin-1-yl)-N-(pyridin-4-ylmethyl)benzamide

• ChemBase编号: 314421
• 分子式: C27H31N3O3
• 平均质量: 445.55334
• 单一同位素质量: 445.23654187
• SMILES: N(C(=O)c1ccc(N2CCCCC2)cc1)(Cc1cc(c(cc1)OC)OC)Cc1ccncc1
• Canonical SMILES: COc1cc(ccc1OC)CN(C(=O)c1ccc(cc1)N1CCCCC1)Cc1ccncc1
• InChI: InChI=1S/C27H31N3O3/c1-32-25-11-6-22(18-26(25)33-2)20-30(19-21-12-14-28-15-13-21)27(31)23-7-9-24(10-8-23)29-16-4-3-5-17-29/h6-15,18H,3-5,16-17,19-20H2,1-2H3
• InChIKey: RVXXOIDXDXJKIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-4-(piperidin-1-yl)-N-(pyridin-4-ylmethyl)benzamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-4-(piperidin-1-yl)-N-(pyridin-4-ylmethyl)benzamide
• 别名: N-(3,4-dimethoxybenzyl)-4-(1-piperidinyl)-N-(4-pyridinylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.0214715
• LogD (pH = 7.4): 4.1437745
• Log P: 4.1455793
• 摩尔折射率: 131.4951 cm^3
• 极化性: 49.780575 Å^3
• 极化表面积: 54.9 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: 4
• 质子供体: 0
• Log P: 3.77
• LOG S: -5.06
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6