N-methyl-1-(3-phenylpropyl)-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-amine

• ChemBase编号: 358369
• 分子式: C26H38N4
• 平均质量: 406.60672
• 单一同位素质量: 406.30964724
• SMILES: N(C1CN(CCCc2ccccc2)CCC1)(C1CCN(Cc2cnccc2)CC1)C
• Canonical SMILES: CN(C1CCCN(C1)CCCc1ccccc1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C26H38N4/c1-28(25-13-18-30(19-14-25)21-24-10-5-15-27-20-24)26-12-7-17-29(22-26)16-6-11-23-8-3-2-4-9-23/h2-5,8-10,15,20,25-26H,6-7,11-14,16-19,21-22H2,1H3
• InChIKey: ZLVLLOCBZQHYAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2662525
• LogD (pH = 7.4): 0.25307
• Log P: 3.6656883
• 摩尔折射率: 127.0938 cm^3
• 极化性: 49.76903 Å^3
• 极化表面积: 22.61 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: 3.82
• LOG S: -2.13
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 8