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

• ChemBase编号: 419028
• 分子式: C30H41ClN4O
• 平均质量: 509.12574
• 单一同位素质量: 508.29688963
• SMILES: N1(C(=O)CC[C@@H]2[C@H](N3CCCC3)CCN(C2)Cc2cc(Cl)ccc2)CCN(c2c(C)cccc2)CC1
• Canonical SMILES: Clc1cccc(c1)CN1CC[C@H]([C@H](C1)CCC(=O)N1CCN(CC1)c1ccccc1C)N1CCCC1
• InChI: InChI=1S/C30H41ClN4O/c1-24-7-2-3-10-28(24)34-17-19-35(20-18-34)30(36)12-11-26-23-32(22-25-8-6-9-27(31)21-25)16-13-29(26)33-14-4-5-15-33/h2-3,6-10,21,26,29H,4-5,11-20,22-23H2,1H3/t26-,29+/m0/s1
• InChIKey: LHKXPNRYUKFVKS-LITSAYRRSA-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-methylphenyl)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-methylphenyl)piperazin-1-yl]propan-1-one
• 别名: 1-{3-[(3S*,4R*)-1-(3-chlorobenzyl)-4-(1-pyrrolidinyl)-3-piperidinyl]propanoyl}-4-(2-methylphenyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.39921582
• LogD (pH = 7.4): 2.1267798
• Log P: 4.8915806
• 摩尔折射率: 150.8868 cm^3
• 极化性: 58.07788 Å^3
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.76
• LOG S: -4.79
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 7