3-{1-[(3-chloropyridin-4-yl)methyl]piperidin-3-yl}-1-(4-methylpiperazin-1-yl)propan-1-one

• ChemBase编号: 381760
• 分子式: C19H29ClN4O
• 平均质量: 364.91276
• 单一同位素质量: 364.20298925
• SMILES: N1(C(=O)CCC2CN(Cc3c(Cl)cncc3)CCC2)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)CCC1CCCN(C1)Cc1ccncc1Cl
• InChI: InChI=1S/C19H29ClN4O/c1-22-9-11-24(12-10-22)19(25)5-4-16-3-2-8-23(14-16)15-17-6-7-21-13-18(17)20/h6-7,13,16H,2-5,8-12,14-15H2,1H3
• InChIKey: RNPWOFLPJOLEEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(3-chloropyridin-4-yl)methyl]piperidin-3-yl}-1-(4-methylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[(3-chloropyridin-4-yl)methyl]piperidin-3-yl}-1-(4-methylpiperazin-1-yl)propan-1-one
• 别名: 1-(3-{1-[(3-chloropyridin-4-yl)methyl]piperidin-3-yl}propanoyl)-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1843903
• LogD (pH = 7.4): 0.9263287
• Log P: 1.5727785
• 摩尔折射率: 102.3953 cm^3
• 极化性: 39.896976 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.25
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5