N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-(quinolin-4-ylmethyl)piperidin-4-yl]propanamide

• ChemBase编号: 843686
• 分子式: C25H36N4O
• 平均质量: 408.57954
• 单一同位素质量: 408.28891179
• SMILES: N1(C(CNC(=O)CCC2CCN(Cc3c4c(ncc3)cccc4)CC2)CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C25H36N4O/c1-2-29-15-5-6-22(29)18-27-25(30)10-9-20-12-16-28(17-13-20)19-21-11-14-26-24-8-4-3-7-23(21)24/h3-4,7-8,11,14,20,22H,2,5-6,9-10,12-13,15-19H2,1H3,(H,27,30)
• InChIKey: ZZSUDTHWLUFDHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-(quinolin-4-ylmethyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-(quinolin-4-ylmethyl)piperidin-4-yl]propanamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-3-[1-(4-quinolinylmethyl)-4-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 16.119324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.463382
• LogD (pH = 7.4): -0.51646554
• Log P: 3.0363286
• 摩尔折射率: 122.7778 cm^3
• 极化性: 49.26613 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: 3.58
• LOG S: -3.12
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7