({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)bis(pyridin-3-ylmethyl)amine

• ChemBase编号: 463051
• 分子式: C26H32N4
• 平均质量: 400.55908
• 单一同位素质量: 400.26269704
• SMILES: N1(Cc2c(C)cccc2)CCC(CN(Cc2cnccc2)Cc2cnccc2)CC1
• Canonical SMILES: Cc1ccccc1CN1CCC(CC1)CN(Cc1cccnc1)Cc1cccnc1
• InChI: InChI=1S/C26H32N4/c1-22-6-2-3-9-26(22)21-29-14-10-23(11-15-29)18-30(19-24-7-4-12-27-16-24)20-25-8-5-13-28-17-25/h2-9,12-13,16-17,23H,10-11,14-15,18-21H2,1H3
• InChIKey: PNQNTXQCKAPKHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)bis(pyridin-3-ylmethyl)amine
• IUPAC传统名: ({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)bis(pyridin-3-ylmethyl)amine
• 别名: 1-[1-(2-methylbenzyl)-4-piperidinyl]-N,N-bis(3-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9975157
• LogD (pH = 7.4): 1.0647087
• Log P: 3.9290721
• 摩尔折射率: 124.8224 cm^3
• 极化性: 48.450665 Å^3
• 极化表面积: 32.26 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: 4
• 质子供体: 0
• Log P: 3.66
• LOG S: -2.49
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 8