N-(1-phenylethyl)-4-{4-[(pyridin-3-ylmethyl)amino]piperidin-1-yl}benzamide

• ChemBase编号: 625169
• 分子式: C26H30N4O
• 平均质量: 414.5426
• 单一同位素质量: 414.2419616
• SMILES: C(=O)(NC(c1ccccc1)C)c1ccc(N2CCC(NCc3cnccc3)CC2)cc1
• Canonical SMILES: CC(c1ccccc1)NC(=O)c1ccc(cc1)N1CCC(CC1)NCc1cccnc1
• InChI: InChI=1S/C26H30N4O/c1-20(22-7-3-2-4-8-22)29-26(31)23-9-11-25(12-10-23)30-16-13-24(14-17-30)28-19-21-6-5-15-27-18-21/h2-12,15,18,20,24,28H,13-14,16-17,19H2,1H3,(H,29,31)
• InChIKey: VVKMEHLBXAHWTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-phenylethyl)-4-{4-[(pyridin-3-ylmethyl)amino]piperidin-1-yl}benzamide
• IUPAC传统名: N-(1-phenylethyl)-4-{4-[(pyridin-3-ylmethyl)amino]piperidin-1-yl}benzamide
• 别名: N-(1-phenylethyl)-4-{4-[(3-pyridinylmethyl)amino]-1-piperidinyl}benzamide

理论计算性质

JChem

• Acid pKa: 15.772095
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.30590764
• LogD (pH = 7.4): 1.5472027
• Log P: 3.4472132
• 摩尔折射率: 126.1052 cm^3
• 极化性: 48.13877 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.38
• LOG S: -5.77
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 7