3-phenyl-N-(4-{4-[(quinolin-6-ylmethyl)amino]piperidin-1-yl}phenyl)propanamide

• ChemBase编号: 353514
• 分子式: C30H32N4O
• 平均质量: 464.60128
• 单一同位素质量: 464.25761166
• SMILES: N1(c2ccc(NC(=O)CCc3ccccc3)cc2)CCC(NCc2cc3c(nccc3)cc2)CC1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCC(CC1)NCc1ccc2c(c1)cccn2)CCc1ccccc1
• InChI: InChI=1S/C30H32N4O/c35-30(15-9-23-5-2-1-3-6-23)33-27-10-12-28(13-11-27)34-19-16-26(17-20-34)32-22-24-8-14-29-25(21-24)7-4-18-31-29/h1-8,10-14,18,21,26,32H,9,15-17,19-20,22H2,(H,33,35)
• InChIKey: FECXROCAQIUFMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-N-(4-{4-[(quinolin-6-ylmethyl)amino]piperidin-1-yl}phenyl)propanamide
• IUPAC传统名: 3-phenyl-N-(4-{4-[(quinolin-6-ylmethyl)amino]piperidin-1-yl}phenyl)propanamide
• 别名: 3-phenyl-N-(4-{4-[(6-quinolinylmethyl)amino]-1-piperidinyl}phenyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.778092
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8976929
• LogD (pH = 7.4): 2.8218043
• Log P: 5.1237946
• 摩尔折射率: 143.3628 cm^3
• 极化性: 55.933617 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.69
• LOG S: -7.27
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 8