1-[4-(pyridin-2-yl)piperazin-1-yl]-3-{1-[(2,4,5-trimethylphenyl)methyl]piperidin-3-yl}propan-1-one

• ChemBase编号: 611988
• 分子式: C27H38N4O
• 平均质量: 434.61682
• 单一同位素质量: 434.30456186
• SMILES: N1(C(=O)CCC2CN(Cc3cc(c(cc3C)C)C)CCC2)CCN(c2ncccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccn1)CCC1CCCN(C1)Cc1cc(C)c(cc1C)C
• InChI: InChI=1S/C27H38N4O/c1-21-17-23(3)25(18-22(21)2)20-29-12-6-7-24(19-29)9-10-27(32)31-15-13-30(14-16-31)26-8-4-5-11-28-26/h4-5,8,11,17-18,24H,6-7,9-10,12-16,19-20H2,1-3H3
• InChIKey: GNQCZLLNMHOYMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(pyridin-2-yl)piperazin-1-yl]-3-{1-[(2,4,5-trimethylphenyl)methyl]piperidin-3-yl}propan-1-one
• IUPAC传统名: 1-[4-(pyridin-2-yl)piperazin-1-yl]-3-{1-[(2,4,5-trimethylphenyl)methyl]piperidin-3-yl}propan-1-one
• 别名: 1-(2-pyridinyl)-4-{3-[1-(2,4,5-trimethylbenzyl)-3-piperidinyl]propanoyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7654995
• LogD (pH = 7.4): 2.939428
• Log P: 4.9945755
• 摩尔折射率: 133.5261 cm^3
• 极化性: 50.68977 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.57
• LOG S: -5.47
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6