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

• ChemBase编号: 565271
• 分子式: C27H38N4O
• 平均质量: 434.61682
• 单一同位素质量: 434.30456186
• SMILES: C(=O)(NC(c1ccccc1)C)c1ccc(N2CCC(CC2)NCCN2CCCCC2)cc1
• Canonical SMILES: CC(c1ccccc1)NC(=O)c1ccc(cc1)N1CCC(CC1)NCCN1CCCCC1
• InChI: InChI=1S/C27H38N4O/c1-22(23-8-4-2-5-9-23)29-27(32)24-10-12-26(13-11-24)31-19-14-25(15-20-31)28-16-21-30-17-6-3-7-18-30/h2,4-5,8-13,22,25,28H,3,6-7,14-21H2,1H3,(H,29,32)
• InChIKey: JVOHMIABUWRDEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-phenylethyl)-4-(4-{[2-(piperidin-1-yl)ethyl]amino}piperidin-1-yl)benzamide
• IUPAC传统名: N-(1-phenylethyl)-4-(4-{[2-(piperidin-1-yl)ethyl]amino}piperidin-1-yl)benzamide
• 别名: N-(1-phenylethyl)-4-(4-{[2-(1-piperidinyl)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): -0.5532995
• LogD (pH = 7.4): 1.2194256
• Log P: 3.809423
• 摩尔折射率: 133.8106 cm^3
• 极化性: 51.298878 Å^3
• 极化表面积: 47.61 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: 4.54
• LOG S: -5.12
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 8