N-[3-(4-{[(3,4-dimethoxyphenyl)methyl]amino}piperidin-1-yl)phenyl]-4-phenylbutanamide

• ChemBase编号: 331998
• 分子式: C30H37N3O3
• 平均质量: 487.63308
• 单一同位素质量: 487.28349206
• SMILES: N1(c2cc(NC(=O)CCCc3ccccc3)ccc2)CCC(NCc2cc(c(cc2)OC)OC)CC1
• Canonical SMILES: COc1cc(CNC2CCN(CC2)c2cccc(c2)NC(=O)CCCc2ccccc2)ccc1OC
• InChI: InChI=1S/C30H37N3O3/c1-35-28-15-14-24(20-29(28)36-2)22-31-25-16-18-33(19-17-25)27-12-7-11-26(21-27)32-30(34)13-6-10-23-8-4-3-5-9-23/h3-5,7-9,11-12,14-15,20-21,25,31H,6,10,13,16-19,22H2,1-2H3,(H,32,34)
• InChIKey: CPKWBABRXXFNCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-{[(3,4-dimethoxyphenyl)methyl]amino}piperidin-1-yl)phenyl]-4-phenylbutanamide
• IUPAC传统名: N-[3-(4-{[(3,4-dimethoxyphenyl)methyl]amino}piperidin-1-yl)phenyl]-4-phenylbutanamide
• 别名: N-(3-{4-[(3,4-dimethoxybenzyl)amino]-1-piperidinyl}phenyl)-4-phenylbutanamide

理论计算性质

JChem

• Acid pKa: 14.105561
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9178863
• LogD (pH = 7.4): 3.0065958
• Log P: 5.095366
• 摩尔折射率: 146.9689 cm^3
• 极化性: 56.116817 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.84
• LOG S: -6.78
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 9