benzyl[(1-cyclohexylpiperidin-3-yl)methyl](pyridin-3-ylmethyl)amine

• ChemBase编号: 546306
• 分子式: C25H35N3
• 平均质量: 377.5655
• 单一同位素质量: 377.28309814
• SMILES: N1(CC(CN(Cc2cnccc2)Cc2ccccc2)CCC1)C1CCCCC1
• Canonical SMILES: c1ccc(cc1)CN(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C25H35N3/c1-3-9-22(10-4-1)18-27(19-23-11-7-15-26-17-23)20-24-12-8-16-28(21-24)25-13-5-2-6-14-25/h1,3-4,7,9-11,15,17,24-25H,2,5-6,8,12-14,16,18-21H2
• InChIKey: KRTPTIFSWFXFSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl[(1-cyclohexylpiperidin-3-yl)methyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: benzyl[(1-cyclohexylpiperidin-3-yl)methyl](pyridin-3-ylmethyl)amine
• 别名: N-benzyl-1-(1-cyclohexyl-3-piperidinyl)-N-(3-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.53990597
• LogD (pH = 7.4): 1.4317954
• Log P: 4.749677
• 摩尔折射率: 118.2409 cm^3
• 极化性: 46.480515 Å^3
• 极化表面积: 19.37 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: 3
• 质子供体: 0
• Log P: 4.87
• LOG S: -3.39
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7