3-[(3S,4R)-4-(dimethylamino)-1-(pyridin-3-ylmethyl)piperidin-3-yl]-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]propan-1-one

• ChemBase编号: 426601
• 分子式: C28H41N5O
• 平均质量: 463.65804
• 单一同位素质量: 463.33111096
• SMILES: N1(c2c(ccc(c2)C)C)CCN(C(=O)CC[C@@H]2[C@@H](CCN(C2)Cc2cnccc2)N(C)C)CC1
• Canonical SMILES: CN([C@@H]1CCN(C[C@@H]1CCC(=O)N1CCN(CC1)c1cc(C)ccc1C)Cc1cccnc1)C
• InChI: InChI=1S/C28H41N5O/c1-22-7-8-23(2)27(18-22)32-14-16-33(17-15-32)28(34)10-9-25-21-31(13-11-26(25)30(3)4)20-24-6-5-12-29-19-24/h5-8,12,18-19,25-26H,9-11,13-17,20-21H2,1-4H3/t25-,26+/m0/s1
• InChIKey: TZZVLUXYPPNMPU-IZZNHLLZSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-4-(dimethylamino)-1-(pyridin-3-ylmethyl)piperidin-3-yl]-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-[(3S,4R)-4-(dimethylamino)-1-(pyridin-3-ylmethyl)piperidin-3-yl]-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]propan-1-one
• 别名: (3S*,4R*)-3-{3-[4-(2,5-dimethylphenyl)-1-piperazinyl]-3-oxopropyl}-N,N-dimethyl-1-(3-pyridinylmethyl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4115108
• LogD (pH = 7.4): 0.5201859
• Log P: 3.1774874
• 摩尔折射率: 141.4253 cm^3
• 极化性: 54.137325 Å^3
• 极化表面积: 42.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.31
• LOG S: -2.73
• 极化表面积: 42.92 Å^2
• 可自由旋转的化学键: 6