methyl 4-{[(3S,4R)-3-(3-methoxy-3-oxopropyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]methyl}benzoate

• ChemBase编号: 687579
• 分子式: C29H39N3O5
• 平均质量: 509.63706
• 单一同位素质量: 509.28897136
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ccc(C(=O)OC)cc2)CCC(=O)OC)CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1OC)Cc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C29H39N3O5/c1-35-27-7-5-4-6-26(27)32-18-16-31(17-19-32)25-14-15-30(21-24(25)12-13-28(33)36-2)20-22-8-10-23(11-9-22)29(34)37-3/h4-11,24-25H,12-21H2,1-3H3/t24-,25+/m0/s1
• InChIKey: UAXFTPQXCQUKLS-LOSJGSFVSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[(3S,4R)-3-(3-methoxy-3-oxopropyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]methyl}benzoate
• IUPAC传统名: methyl 4-{[(3S,4R)-3-(3-methoxy-3-oxopropyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]methyl}benzoate
• 别名: methyl 4-({(3S*,4R*)-3-(3-methoxy-3-oxopropyl)-4-[4-(2-methoxyphenyl)-1-piperazinyl]-1-piperidinyl}methyl)benzoate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.81204313
• LogD (pH = 7.4): 1.8623941
• Log P: 3.7196074
• 摩尔折射率: 145.1418 cm^3
• 极化性: 56.140587 Å^3
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.3
• LOG S: -4.13
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 8