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

• ChemBase编号: 616104
• 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(c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1)C(=O)CC[C@H]1CN(CC[C@H]1N1CCCC1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C30H41ClN4O2/c1-37-28-9-5-8-27(21-28)33-16-18-35(19-17-33)30(36)11-10-25-23-32(22-24-6-4-7-26(31)20-24)15-12-29(25)34-13-2-3-14-34/h4-9,20-21,25,29H,2-3,10-19,22-23H2,1H3/t25-,29+/m0/s1
• InChIKey: CXWPCLWPDXBBHL-ABYGYWHVSA-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-(3-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-(3-methoxyphenyl)piperazin-1-yl]propan-1-one
• 别名: 1-{3-[(3S*,4R*)-1-(3-chlorobenzyl)-4-(1-pyrrolidinyl)-3-piperidinyl]propanoyl}-4-(3-methoxyphenyl)piperazine

理论计算性质

JChem

• LogD (pH = 5.5): -0.26647896
• LogD (pH = 7.4): 1.4557556
• Log P: 4.220488
• 摩尔折射率: 152.3088 cm^3
• 极化性: 58.822956 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
• 质子受体: 5
• 质子供体: 0

Provided by Chembridge

• Log P: 3.28
• LOG S: -4.04
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 0