1-{4-[(6-chloropyridin-3-yl)methyl]piperazin-1-yl}-3-(1-methylpiperidin-2-yl)propan-1-one

• ChemBase编号: 601396
• 分子式: C19H29ClN4O
• 平均质量: 364.91276
• 单一同位素质量: 364.20298925
• SMILES: N1(C(=O)CCC2N(C)CCCC2)CCN(Cc2cnc(Cl)cc2)CC1
• Canonical SMILES: CN1CCCCC1CCC(=O)N1CCN(CC1)Cc1ccc(nc1)Cl
• InChI: InChI=1S/C19H29ClN4O/c1-22-9-3-2-4-17(22)6-8-19(25)24-12-10-23(11-13-24)15-16-5-7-18(20)21-14-16/h5,7,14,17H,2-4,6,8-13,15H2,1H3
• InChIKey: MNAPATNOJRMKAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(6-chloropyridin-3-yl)methyl]piperazin-1-yl}-3-(1-methylpiperidin-2-yl)propan-1-one
• IUPAC传统名: 1-{4-[(6-chloropyridin-3-yl)methyl]piperazin-1-yl}-3-(1-methylpiperidin-2-yl)propan-1-one
• 别名: 1-[(6-chloro-3-pyridinyl)methyl]-4-[3-(1-methyl-2-piperidinyl)propanoyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7713184
• LogD (pH = 7.4): -0.07499287
• Log P: 1.9225116
• 摩尔折射率: 103.3268 cm^3
• 极化性: 39.94031 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: 1.69
• LOG S: -3.3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5