3-{1-[3-(dimethylamino)benzoyl]piperidin-3-yl}-1-(4-methylpiperazin-1-yl)propan-1-one

• ChemBase编号: 577881
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: N1(C(=O)c2cc(N(C)C)ccc2)CC(CCC(=O)N2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCN(CC1)C(=O)CCC1CCCN(C1)C(=O)c1cccc(c1)N(C)C
• InChI: InChI=1S/C22H34N4O2/c1-23(2)20-8-4-7-19(16-20)22(28)26-11-5-6-18(17-26)9-10-21(27)25-14-12-24(3)13-15-25/h4,7-8,16,18H,5-6,9-15,17H2,1-3H3
• InChIKey: LXOXQCYYBMDOLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[3-(dimethylamino)benzoyl]piperidin-3-yl}-1-(4-methylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[3-(dimethylamino)benzoyl]piperidin-3-yl}-1-(4-methylpiperazin-1-yl)propan-1-one
• 别名: N,N-dimethyl-3-({3-[3-(4-methyl-1-piperazinyl)-3-oxopropyl]-1-piperidinyl}carbonyl)aniline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.078739285
• LogD (pH = 7.4): 1.4881326
• Log P: 1.6510457
• 摩尔折射率: 114.5051 cm^3
• 极化性: 43.199684 Å^3
• 极化表面积: 47.1 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: 3
• 质子供体: 0
• Log P: 1.85
• LOG S: -2.1
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 4