2-(1-ethylpiperidin-4-yl)-N-[2-(3-phenylpiperidin-1-yl)ethyl]acetamide

• ChemBase编号: 627038
• 分子式: C22H35N3O
• 平均质量: 357.5328
• 单一同位素质量: 357.27801276
• SMILES: N1(CC(c2ccccc2)CCC1)CCNC(=O)CC1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)CC(=O)NCCN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C22H35N3O/c1-2-24-14-10-19(11-15-24)17-22(26)23-12-16-25-13-6-9-21(18-25)20-7-4-3-5-8-20/h3-5,7-8,19,21H,2,6,9-18H2,1H3,(H,23,26)
• InChIKey: IMTXTOQPNXFGSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethylpiperidin-4-yl)-N-[2-(3-phenylpiperidin-1-yl)ethyl]acetamide
• IUPAC传统名: 2-(1-ethylpiperidin-4-yl)-N-[2-(3-phenylpiperidin-1-yl)ethyl]acetamide
• 别名: 2-(1-ethyl-4-piperidinyl)-N-[2-(3-phenyl-1-piperidinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.23957
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.4734912
• LogD (pH = 7.4): -0.14570579
• Log P: 2.5932105
• 摩尔折射率: 109.1403 cm^3
• 极化性: 42.54363 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.38
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7