3-[4-(3-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}phenoxy)piperidine-1-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 389770
• 分子式: C30H32N6O3
• 平均质量: 524.61348
• 单一同位素质量: 524.25358891
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N1CCC(Oc2cc(CN3CCN(c4ncccc4)CC3)ccc2)CC1
• Canonical SMILES: O=C(c1cnc2n(c1=O)cccc2)N1CCC(CC1)Oc1cccc(c1)CN1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C30H32N6O3/c37-29(26-21-32-28-9-2-4-13-36(28)30(26)38)35-14-10-24(11-15-35)39-25-7-5-6-23(20-25)22-33-16-18-34(19-17-33)27-8-1-3-12-31-27/h1-9,12-13,20-21,24H,10-11,14-19,22H2
• InChIKey: NPNDPPHIMKCUCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(3-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}phenoxy)piperidine-1-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 3-[4-(3-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}phenoxy)piperidine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
• 别名: 3-{[4-(3-{[4-(2-pyridinyl)-1-piperazinyl]methyl}phenoxy)-1-piperidinyl]carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.39902797
• LogD (pH = 7.4): 2.1611567
• Log P: 2.4743516
• 摩尔折射率: 151.8511 cm^3
• 极化性: 56.86077 Å^3
• 极化表面积: 81.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.88
• LOG S: -4.67
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 6