1-{3-[3-(4-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}phenoxymethyl)piperidine-1-carbonyl]phenyl}pyrrolidin-2-one

• ChemBase编号: 375104
• 分子式: C34H41N5O3
• 平均质量: 567.72104
• 单一同位素质量: 567.3209402
• SMILES: N1(C(=O)c2cc(N3C(=O)CCC3)ccc2)CC(COc2ccc(CN3CCN(Cc4cnccc4)CC3)cc2)CCC1
• Canonical SMILES: O=C1CCCN1c1cccc(c1)C(=O)N1CCCC(C1)COc1ccc(cc1)CN1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C34H41N5O3/c40-33-9-4-16-39(33)31-8-1-7-30(21-31)34(41)38-15-3-6-29(25-38)26-42-32-12-10-27(11-13-32)23-36-17-19-37(20-18-36)24-28-5-2-14-35-22-28/h1-2,5,7-8,10-14,21-22,29H,3-4,6,9,15-20,23-26H2
• InChIKey: ICPGNJKYXKVUMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[3-(4-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}phenoxymethyl)piperidine-1-carbonyl]phenyl}pyrrolidin-2-one
• IUPAC传统名: 1-{3-[3-(4-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}phenoxymethyl)piperidine-1-carbonyl]phenyl}pyrrolidin-2-one
• 别名: 1-[3-({3-[(4-{[4-(3-pyridinylmethyl)-1-piperazinyl]methyl}phenoxy)methyl]-1-piperidinyl}carbonyl)phenyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.7244679
• LogD (pH = 7.4): 2.4680858
• Log P: 3.0497034
• 摩尔折射率: 165.5559 cm^3
• 极化性: 63.649673 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.9
• LOG S: -4.11
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 9