N-({1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}methyl)-4-phenylbenzamide

• ChemBase编号: 831962
• 分子式: C26H29N3O
• 平均质量: 399.52796
• 单一同位素质量: 399.23106256
• SMILES: C(=O)(NCC1CN(Cc2nc(ccc2)C)CCC1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: Cc1cccc(n1)CN1CCCC(C1)CNC(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C26H29N3O/c1-20-7-5-11-25(28-20)19-29-16-6-8-21(18-29)17-27-26(30)24-14-12-23(13-15-24)22-9-3-2-4-10-22/h2-5,7,9-15,21H,6,8,16-19H2,1H3,(H,27,30)
• InChIKey: YCCMAICKBXQJEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}methyl)-4-phenylbenzamide
• IUPAC传统名: N-({1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}methyl)-4-phenylbenzamide
• 别名: N-({1-[(6-methyl-2-pyridinyl)methyl]-3-piperidinyl}methyl)-4-biphenylcarboxamide

理论计算性质

JChem

• Acid pKa: 14.915756
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8203975
• LogD (pH = 7.4): 3.5069897
• Log P: 3.943394
• 摩尔折射率: 121.8646 cm^3
• 极化性: 48.339375 Å^3
• 极化表面积: 45.23 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: 4.22
• LOG S: -5.87
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6