ethyl({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(pyridin-3-ylmethyl)amine

• ChemBase编号: 431847
• 分子式: C23H33N3O
• 平均质量: 367.52762
• 单一同位素质量: 367.26236269
• SMILES: N1(CC(CN(Cc2cnccc2)CC)CCC1)CCc1cc(OC)ccc1
• Canonical SMILES: CCN(Cc1cccnc1)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C23H33N3O/c1-3-25(17-21-8-5-12-24-16-21)18-22-9-6-13-26(19-22)14-11-20-7-4-10-23(15-20)27-2/h4-5,7-8,10,12,15-16,22H,3,6,9,11,13-14,17-19H2,1-2H3
• InChIKey: ZBPWXTYNSHDKAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: ethyl({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(pyridin-3-ylmethyl)amine
• 别名: N-({1-[2-(3-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N-(3-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9429386
• LogD (pH = 7.4): 0.8169637
• Log P: 3.4382048
• 摩尔折射率: 113.1935 cm^3
• 极化性: 44.08568 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.53
• LOG S: -2.13
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 7