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

• ChemBase编号: 495326
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(c(cc(c(c1)OC)OC)OC)CNC1CN(Cc2ncccc2)CCC1
• Canonical SMILES: COc1cc(OC)c(cc1CNC1CCCN(C1)Cc1ccccn1)OC
• InChI: InChI=1S/C21H29N3O3/c1-25-19-12-21(27-3)20(26-2)11-16(19)13-23-18-8-6-10-24(15-18)14-17-7-4-5-9-22-17/h4-5,7,9,11-12,18,23H,6,8,10,13-15H2,1-3H3
• InChIKey: VSDOSLBSQWVDPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9413047
• LogD (pH = 7.4): 0.75546896
• Log P: 2.1310625
• 摩尔折射率: 105.8594 cm^3
• 极化性: 41.78712 Å^3
• 极化表面积: 55.85 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: 6
• 质子供体: 1
• Log P: 2.35
• LOG S: -2.26
• 极化表面积: 55.85 Å^2
• 可自由旋转的化学键: 5