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

• ChemBase编号: 392360
• 分子式: C26H38N4
• 平均质量: 406.60672
• 单一同位素质量: 406.30964724
• SMILES: N(C1CCN(CC1)C)(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: CN1CCC(CC1)N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C26H38N4/c1-22-6-3-4-8-25(22)21-29-16-9-23(10-17-29)19-30(20-24-7-5-13-27-18-24)26-11-14-28(2)15-12-26/h3-8,13,18,23,26H,9-12,14-17,19-21H2,1-2H3
• InChIKey: RMYDAQGCLZLKMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.9695377
• LogD (pH = 7.4): -1.5050199
• Log P: 3.4490776
• 摩尔折射率: 127.8178 cm^3
• 极化性: 49.765305 Å^3
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.45
• LOG S: -1.09
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 7