1-{4-[ethyl({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)amino]piperidin-1-yl}ethan-1-one

• ChemBase编号: 855553
• 分子式: C24H39N3O2
• 平均质量: 401.58536
• 单一同位素质量: 401.3042275
• SMILES: N1(C(=O)C)CCC(N(CC2CN(CCc3cc(OC)ccc3)CCC2)CC)CC1
• Canonical SMILES: CCN(C1CCN(CC1)C(=O)C)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C24H39N3O2/c1-4-26(23-11-15-27(16-12-23)20(2)28)19-22-8-6-13-25(18-22)14-10-21-7-5-9-24(17-21)29-3/h5,7,9,17,22-23H,4,6,8,10-16,18-19H2,1-3H3
• InChIKey: VFDSLGOGCBSIRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[ethyl({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)amino]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[ethyl({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)amino]piperidin-1-yl}ethanone
• 别名: 1-acetyl-N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.3731096
• LogD (pH = 7.4): -1.325604
• Log P: 2.1851046
• 摩尔折射率: 120.4601 cm^3
• 极化性: 46.889626 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.73
• LOG S: -1.22
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6