N-ethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-3-(pyridin-2-yl)propanamide

• ChemBase编号: 673543
• 分子式: C25H35N3O
• 平均质量: 393.5649
• 单一同位素质量: 393.27801276
• SMILES: C(=O)(N(CC1CCN(CCc2c(C)cccc2)CC1)CC)CCc1ncccc1
• Canonical SMILES: CCN(C(=O)CCc1ccccn1)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C25H35N3O/c1-3-28(25(29)12-11-24-10-6-7-16-26-24)20-22-13-17-27(18-14-22)19-15-23-9-5-4-8-21(23)2/h4-10,16,22H,3,11-15,17-20H2,1-2H3
• InChIKey: BSGSYAMQBALXNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-3-(pyridin-2-yl)propanamide
• IUPAC传统名: N-ethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-3-(pyridin-2-yl)propanamide
• 别名: N-ethyl-N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)-3-(2-pyridinyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.35715353
• LogD (pH = 7.4): 1.841605
• Log P: 3.7229865
• 摩尔折射率: 120.428 cm^3
• 极化性: 46.689335 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 3.38
• LOG S: -4.33
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8