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

• ChemBase编号: 853525
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: N1(Cc2ccncc2)CCC(CCC(=O)NCCN(C)C)CC1
• Canonical SMILES: CN(CCNC(=O)CCC1CCN(CC1)Cc1ccncc1)C
• InChI: InChI=1S/C18H30N4O/c1-21(2)14-11-20-18(23)4-3-16-7-12-22(13-8-16)15-17-5-9-19-10-6-17/h5-6,9-10,16H,3-4,7-8,11-15H2,1-2H3,(H,20,23)
• InChIKey: WCNMPBXVEDGLSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]propanamide
• 别名: N-[2-(dimethylamino)ethyl]-3-[1-(4-pyridinylmethyl)-4-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.982897
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.161933
• LogD (pH = 7.4): -1.7497349
• Log P: 0.83862895
• 摩尔折射率: 94.7398 cm^3
• 极化性: 36.90401 Å^3
• 极化表面积: 48.47 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: 1
• Log P: 1.06
• LOG S: -1.06
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7