N-benzyl-N-methyl-1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-3-amine

• ChemBase编号: 428298
• 分子式: C23H32N2O3
• 平均质量: 384.51178
• 单一同位素质量: 384.24129289
• SMILES: c1(c(cc(c(c1)OC)OC)OC)CN1CC(N(Cc2ccccc2)C)CCC1
• Canonical SMILES: COc1cc(OC)c(cc1CN1CCCC(C1)N(Cc1ccccc1)C)OC
• InChI: InChI=1S/C23H32N2O3/c1-24(15-18-9-6-5-7-10-18)20-11-8-12-25(17-20)16-19-13-22(27-3)23(28-4)14-21(19)26-2/h5-7,9-10,13-14,20H,8,11-12,15-17H2,1-4H3
• InChIKey: HNUXKSPZWNEXCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-methyl-1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-3-amine
• IUPAC传统名: N-benzyl-N-methyl-1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-3-amine
• 别名: N-benzyl-N-methyl-1-(2,4,5-trimethoxybenzyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.23925516
• LogD (pH = 7.4): 1.641894
• Log P: 3.650311
• 摩尔折射率: 113.8332 cm^3
• 极化性: 44.539955 Å^3
• 极化表面积: 34.17 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: 5
• 质子供体: 0
• Log P: 4.38
• LOG S: -1.95
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 5