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

• ChemBase编号: 386042
• 分子式: C30H41ClN4O2
• 平均质量: 525.12514
• 单一同位素质量: 524.29180425
• SMILES: N1(C(=O)CC[C@@H]2[C@H](N3CCCC3)CCN(C2)Cc2cc(Cl)ccc2)CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C(=O)CC[C@H]1CN(CC[C@H]1N1CCCC1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C30H41ClN4O2/c1-37-29-10-3-2-9-28(29)34-17-19-35(20-18-34)30(36)12-11-25-23-32(22-24-7-6-8-26(31)21-24)16-13-27(25)33-14-4-5-15-33/h2-3,6-10,21,25,27H,4-5,11-20,22-23H2,1H3/t25-,27+/m0/s1
• InChIKey: PJWXLPQOOLPWGW-AHKZPQOWSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-(pyrrolidin-1-yl)piperidin-3-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-(pyrrolidin-1-yl)piperidin-3-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
• 别名: 1-{3-[(3S*,4R*)-1-(3-chlorobenzyl)-4-(1-pyrrolidinyl)-3-piperidinyl]propanoyl}-4-(2-methoxyphenyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.26637307
• LogD (pH = 7.4): 1.4557569
• Log P: 4.220488
• 摩尔折射率: 152.3088 cm^3
• 极化性: 58.823948 Å^3
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.28
• LOG S: -4.35
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 7