ethyl({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(pyridin-4-ylmethyl)amine

• ChemBase编号: 426892
• 分子式: C23H33N3O
• 平均质量: 367.52762
• 单一同位素质量: 367.26236269
• SMILES: N1(CC(CN(Cc2ccncc2)CC)CCC1)CCc1cc(OC)ccc1
• Canonical SMILES: CCN(Cc1ccncc1)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C23H33N3O/c1-3-25(17-21-9-12-24-13-10-21)18-22-7-5-14-26(19-22)15-11-20-6-4-8-23(16-20)27-2/h4,6,8-10,12-13,16,22H,3,5,7,11,14-15,17-19H2,1-2H3
• InChIKey: KARXDBXIRGQASV-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-4-ylmethyl)amine
• IUPAC传统名: ethyl({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(pyridin-4-ylmethyl)amine
• 别名: N-({1-[2-(3-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N-(4-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.018521
• LogD (pH = 7.4): 0.71551144
• Log P: 3.4382048
• 摩尔折射率: 113.1935 cm^3
• 极化性: 44.08542 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