3-[(3S,4R)-4-(dimethylamino)-1-(2,2-diphenylethyl)piperidin-3-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one

• ChemBase编号: 855722
• 分子式: C35H46N4O2
• 平均质量: 554.76534
• 单一同位素质量: 554.36207673
• SMILES: N1(C(=O)CC[C@@H]2[C@@H](CCN(C2)CC(c2ccccc2)c2ccccc2)N(C)C)CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C(=O)CC[C@H]1CN(CC[C@H]1N(C)C)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C35H46N4O2/c1-36(2)32-20-21-37(27-31(28-12-6-4-7-13-28)29-14-8-5-9-15-29)26-30(32)18-19-35(40)39-24-22-38(23-25-39)33-16-10-11-17-34(33)41-3/h4-17,30-32H,18-27H2,1-3H3/t30-,32+/m0/s1
• InChIKey: OZQSGMPTXTXKBE-XDFJSJKPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9514384
• LogD (pH = 7.4): 1.3864363
• Log P: 4.998084
• 摩尔折射率: 169.2846 cm^3
• 极化性: 65.411606 Å^3
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.41
• LOG S: -3.98
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 8