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

• ChemBase编号: 620494
• 分子式: C20H34N4O
• 平均质量: 346.51016
• 单一同位素质量: 346.27326173
• SMILES: N1(C(Cc2cnccc2)C)CCC(CC1)CCC(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)CCC1CCN(CC1)C(Cc1cccnc1)C)C
• InChI: InChI=1S/C20H34N4O/c1-17(15-19-5-4-10-21-16-19)24-12-8-18(9-13-24)6-7-20(25)22-11-14-23(2)3/h4-5,10,16-18H,6-9,11-15H2,1-3H3,(H,22,25)
• InChIKey: ZQKHOHMHYIDCIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.243689
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.730016
• LogD (pH = 7.4): -1.6426996
• Log P: 1.5438652
• 摩尔折射率: 103.9136 cm^3
• 极化性: 40.517197 Å^3
• 极化表面积: 48.47 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: 1
• Log P: 1.68
• LOG S: -1.29
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 8