2-(dimethylamino)-N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)acetamide

• ChemBase编号: 861943
• 分子式: C21H35N3O2
• 平均质量: 361.5215
• 单一同位素质量: 361.27292738
• SMILES: C(=O)(N(CC1CN(CCc2cc(OC)ccc2)CCC1)CC)CN(C)C
• Canonical SMILES: CCN(C(=O)CN(C)C)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C21H35N3O2/c1-5-24(21(25)17-22(2)3)16-19-9-7-12-23(15-19)13-11-18-8-6-10-20(14-18)26-4/h6,8,10,14,19H,5,7,9,11-13,15-17H2,1-4H3
• InChIKey: VOLVGVYEFKXNKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)acetamide
• 别名: N~1~-ethyl-N~1~-({1-[2-(3-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N~2~,N~2~-dimethylglycinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.0879295
• LogD (pH = 7.4): 0.18633544
• Log P: 2.0497968
• 摩尔折射率: 108.438 cm^3
• 极化性: 42.090523 Å^3
• 极化表面积: 36.02 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: 2.82
• LOG S: -0.79
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6