N-(1-phenylethyl)-4-(4-{[2-(pyridin-2-yl)ethyl]amino}piperidin-1-yl)benzamide

• ChemBase编号: 624227
• 分子式: C27H32N4O
• 平均质量: 428.56918
• 单一同位素质量: 428.25761166
• SMILES: C(=O)(NC(c1ccccc1)C)c1ccc(N2CCC(CC2)NCCc2ncccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCCc1ccccn1)NC(c1ccccc1)C
• InChI: InChI=1S/C27H32N4O/c1-21(22-7-3-2-4-8-22)30-27(32)23-10-12-26(13-11-23)31-19-15-25(16-20-31)29-18-14-24-9-5-6-17-28-24/h2-13,17,21,25,29H,14-16,18-20H2,1H3,(H,30,32)
• InChIKey: ZAUIAVXLFZQHST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-phenylethyl)-4-(4-{[2-(pyridin-2-yl)ethyl]amino}piperidin-1-yl)benzamide
• IUPAC传统名: N-(1-phenylethyl)-4-(4-{[2-(pyridin-2-yl)ethyl]amino}piperidin-1-yl)benzamide
• 别名: N-(1-phenylethyl)-4-(4-{[2-(2-pyridinyl)ethyl]amino}-1-piperidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.772096
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.54525787
• LogD (pH = 7.4): 1.3865036
• Log P: 3.7656977
• 摩尔折射率: 130.2824 cm^3
• 极化性: 49.908863 Å^3
• 极化表面积: 57.26 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: 3
• 质子供体: 2
• Log P: 3.45
• LOG S: -6.38
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 8