N-[1-(cyclohex-1-en-1-yl)ethyl]-1-(pyridin-2-ylmethyl)piperidin-4-amine

• ChemBase编号: 338760
• 分子式: C19H29N3
• 平均质量: 299.45366
• 单一同位素质量: 299.23614794
• SMILES: N1(Cc2ncccc2)CCC(NC(C2=CCCCC2)C)CC1
• Canonical SMILES: CC(C1=CCCCC1)NC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C19H29N3/c1-16(17-7-3-2-4-8-17)21-18-10-13-22(14-11-18)15-19-9-5-6-12-20-19/h5-7,9,12,16,18,21H,2-4,8,10-11,13-15H2,1H3
• InChIKey: RFQIEKYFSRHAEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohex-1-en-1-yl)ethyl]-1-(pyridin-2-ylmethyl)piperidin-4-amine
• IUPAC传统名: N-[1-(cyclohex-1-en-1-yl)ethyl]-1-(pyridin-2-ylmethyl)piperidin-4-amine
• 别名: N-(1-cyclohex-1-en-1-ylethyl)-1-(pyridin-2-ylmethyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1786333
• LogD (pH = 7.4): -0.08940886
• Log P: 2.6254327
• 摩尔折射率: 93.0148 cm^3
• 极化性: 36.61422 Å^3
• 极化表面积: 28.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.51
• LOG S: -1.22
• 极化表面积: 28.16 Å^2
• 可自由旋转的化学键: 5