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

• ChemBase编号: 564058
• 分子式: C22H35N3
• 平均质量: 341.5334
• 单一同位素质量: 341.28309814
• SMILES: N1(CC(CN(CC2CC2)Cc2cnccc2)CCC1)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)N1CCCC(C1)CN(Cc1cccnc1)CC1CC1
• InChI: InChI=1S/C22H35N3/c1-2-8-22(9-3-1)25-13-5-7-21(18-25)17-24(15-19-10-11-19)16-20-6-4-12-23-14-20/h4,6,12,14,19,21-22H,1-3,5,7-11,13,15-18H2
• InChIKey: SFPJFERMKJCDCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclohexylpiperidin-3-yl)methyl](cyclopropylmethyl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: [(1-cyclohexylpiperidin-3-yl)methyl](cyclopropylmethyl)(pyridin-3-ylmethyl)amine
• 别名: 1-(1-cyclohexyl-3-piperidinyl)-N-(cyclopropylmethyl)-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): -2.194792
• LogD (pH = 7.4): -0.019192101
• Log P: 3.8057816
• 摩尔折射率: 105.5703 cm^3
• 极化性: 41.64705 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: 4.07
• LOG S: -2.7
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7