1-{1-[1-(2,6-dimethoxybenzoyl)piperidin-4-yl]ethyl}-4-methylpiperazine

• ChemBase编号: 570992
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: C(=O)(c1c(OC)cccc1OC)N1CCC(C(N2CCN(CC2)C)C)CC1
• Canonical SMILES: COc1cccc(c1C(=O)N1CCC(CC1)C(N1CCN(CC1)C)C)OC
• InChI: InChI=1S/C21H33N3O3/c1-16(23-14-12-22(2)13-15-23)17-8-10-24(11-9-17)21(25)20-18(26-3)6-5-7-19(20)27-4/h5-7,16-17H,8-15H2,1-4H3
• InChIKey: DLRHOTUDNKBWGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[1-(2,6-dimethoxybenzoyl)piperidin-4-yl]ethyl}-4-methylpiperazine
• IUPAC传统名: 1-{1-[1-(2,6-dimethoxybenzoyl)piperidin-4-yl]ethyl}-4-methylpiperazine
• 别名: 1-{1-[1-(2,6-dimethoxybenzoyl)-4-piperidinyl]ethyl}-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6276326
• LogD (pH = 7.4): -0.2132114
• Log P: 1.7069972
• 摩尔折射率: 108.5942 cm^3
• 极化性: 41.893265 Å^3
• 极化表面积: 45.25 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: 5
• 质子供体: 0
• Log P: 1.15
• LOG S: -2.92
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 5