3-[(3S,4R)-1-benzyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide

• ChemBase编号: 612916
• 分子式: C30H44N4O4
• 平均质量: 524.69476
• 单一同位素质量: 524.33625591
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ccccc2)CCC(=O)NCc2cc(c(c(c2)OC)OC)OC)CCN(CC1)C
• Canonical SMILES: COc1cc(CNC(=O)CC[C@H]2CN(CC[C@H]2N2CCN(CC2)C)Cc2ccccc2)cc(c1OC)OC
• InChI: InChI=1S/C30H44N4O4/c1-32-14-16-34(17-15-32)26-12-13-33(21-23-8-6-5-7-9-23)22-25(26)10-11-29(35)31-20-24-18-27(36-2)30(38-4)28(19-24)37-3/h5-9,18-19,25-26H,10-17,20-22H2,1-4H3,(H,31,35)/t25-,26+/m0/s1
• InChIKey: ATXNUVHMQLIEPA-IZZNHLLZSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-1-benzyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
• IUPAC传统名: 3-[(3S,4R)-1-benzyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
• 别名: 3-[(3S*,4R*)-1-benzyl-4-(4-methyl-1-piperazinyl)-3-piperidinyl]-N-(3,4,5-trimethoxybenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.401745
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.112595
• LogD (pH = 7.4): 0.07477869
• Log P: 2.50498
• 摩尔折射率: 152.1068 cm^3
• 极化性: 59.429886 Å^3
• 极化表面积: 66.51 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: 7
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.21
• 极化表面积: 66.51 Å^2
• 可自由旋转的化学键: 8