3-[(3S,4R)-1-benzyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one

• ChemBase编号: 760919
• 分子式: C31H44N4O3
• 平均质量: 520.70606
• 单一同位素质量: 520.34134129
• SMILES: N1(C(=O)CC[C@@H]2[C@H](N3CCN(c4c(OC)cccc4)CC3)CCN(C2)Cc2ccccc2)[C@H](CO)CCC1
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1OC)Cc1ccccc1
• InChI: InChI=1S/C31H44N4O3/c1-38-30-12-6-5-11-29(30)34-20-18-33(19-21-34)28-15-17-32(22-25-8-3-2-4-9-25)23-26(28)13-14-31(37)35-16-7-10-27(35)24-36/h2-6,8-9,11-12,26-28,36H,7,10,13-24H2,1H3/t26-,27-,28+/m0/s1
• InChIKey: CZIHJXCCUVBUES-HZFUHODCSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-1-benzyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-[(3S,4R)-1-benzyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
• 别名: [(2S)-1-(3-{(3S,4R)-1-benzyl-4-[4-(2-methoxyphenyl)-1-piperazinyl]-3-piperidinyl}propanoyl)-2-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.094484
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4995136
• LogD (pH = 7.4): 1.071706
• Log P: 2.9861083
• 摩尔折射率: 153.4665 cm^3
• 极化性: 59.42859 Å^3
• 极化表面积: 59.49 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: 5
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.96
• 极化表面积: 59.49 Å^2
• 可自由旋转的化学键: 8