(2H-1,3-benzodioxol-4-ylmethyl)[(1-cyclohexylpiperidin-3-yl)methyl](pyridin-3-ylmethyl)amine

• ChemBase编号: 673690
• 分子式: C26H35N3O2
• 平均质量: 421.575
• 单一同位素质量: 421.27292738
• SMILES: N1(CC(CN(Cc2c3OCOc3ccc2)Cc2cnccc2)CCC1)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)N1CCCC(C1)CN(Cc1cccc2c1OCO2)Cc1cccnc1
• InChI: InChI=1S/C26H35N3O2/c1-2-10-24(11-3-1)29-14-6-8-22(18-29)17-28(16-21-7-5-13-27-15-21)19-23-9-4-12-25-26(23)31-20-30-25/h4-5,7,9,12-13,15,22,24H,1-3,6,8,10-11,14,16-20H2
• InChIKey: IRNLPNBOXIWCLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2H-1,3-benzodioxol-4-ylmethyl)[(1-cyclohexylpiperidin-3-yl)methyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: (2H-1,3-benzodioxol-4-ylmethyl)[(1-cyclohexylpiperidin-3-yl)methyl](pyridin-3-ylmethyl)amine
• 别名: (1,3-benzodioxol-4-ylmethyl)[(1-cyclohexyl-3-piperidinyl)methyl](3-pyridinylmethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.069606274
• LogD (pH = 7.4): 1.3011565
• Log P: 4.372911
• 摩尔折射率: 124.0078 cm^3
• 极化性: 48.87364 Å^3
• 极化表面积: 37.83 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: 5
• 质子供体: 0
• Log P: 4.43
• LOG S: -2.77
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 7