3-methoxy-1-(4-{4-[(3R)-3-methylpiperazine-1-carbonyl]phenoxy}piperidin-1-yl)propan-1-one

• ChemBase编号: 326594
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: N1(C(=O)c2ccc(OC3CCN(C(=O)CCOC)CC3)cc2)C[C@H](NCC1)C
• Canonical SMILES: COCCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)N1CCN[C@@H](C1)C
• InChI: InChI=1S/C21H31N3O4/c1-16-15-24(13-10-22-16)21(26)17-3-5-18(6-4-17)28-19-7-11-23(12-8-19)20(25)9-14-27-2/h3-6,16,19,22H,7-15H2,1-2H3/t16-/m1/s1
• InChIKey: VGFYTZSGQHGIEQ-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-1-(4-{4-[(3R)-3-methylpiperazine-1-carbonyl]phenoxy}piperidin-1-yl)propan-1-one
• IUPAC传统名: 3-methoxy-1-(4-{4-[(3R)-3-methylpiperazine-1-carbonyl]phenoxy}piperidin-1-yl)propan-1-one
• 别名: (3R)-1-(4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}benzoyl)-3-methylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0392966
• LogD (pH = 7.4): -0.313641
• Log P: 0.3108053
• 摩尔折射率: 107.4423 cm^3
• 极化性: 41.604736 Å^3
• 极化表面积: 71.11 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: 5
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.61
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6