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

• ChemBase编号: 440917
• 分子式: C27H32N4O
• 平均质量: 428.56918
• 单一同位素质量: 428.25761166
• SMILES: N1(c2cc(NC(=O)CCCc3ccccc3)ccc2)CCC(NCc2cnccc2)CC1
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCC(CC1)NCc1cccnc1)CCCc1ccccc1
• InChI: InChI=1S/C27H32N4O/c32-27(13-4-9-22-7-2-1-3-8-22)30-25-11-5-12-26(19-25)31-17-14-24(15-18-31)29-21-23-10-6-16-28-20-23/h1-3,5-8,10-12,16,19-20,24,29H,4,9,13-15,17-18,21H2,(H,30,32)
• InChIKey: GQHPMALXRBMBMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.1055565
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0493021
• LogD (pH = 7.4): 2.2929933
• Log P: 4.193036
• 摩尔折射率: 131.8856 cm^3
• 极化性: 50.2 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.69
• LOG S: -6.28
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 9