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

• ChemBase编号: 657612
• 分子式: C30H43N5O2
• 平均质量: 505.69472
• 单一同位素质量: 505.34167564
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ncccc2)CCC(=O)N2CCCCC2)CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)[C@@H]1CCN(C[C@@H]1CCC(=O)N1CCCCC1)Cc1ccccn1
• InChI: InChI=1S/C30H43N5O2/c1-37-29-11-4-3-10-28(29)34-21-19-33(20-22-34)27-14-18-32(24-26-9-5-6-15-31-26)23-25(27)12-13-30(36)35-16-7-2-8-17-35/h3-6,9-11,15,25,27H,2,7-8,12-14,16-24H2,1H3/t25-,27+/m0/s1
• InChIKey: XKUSVROCZRHWMS-AHKZPQOWSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(pyridin-2-ylmethyl)piperidin-3-yl]-1-(piperidin-1-yl)propan-1-one
• IUPAC传统名: 3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(pyridin-2-ylmethyl)piperidin-3-yl]-1-(piperidin-1-yl)propan-1-one
• 别名: 1-(2-methoxyphenyl)-4-[(3S*,4R*)-3-[3-oxo-3-(1-piperidinyl)propyl]-1-(2-pyridinylmethyl)-4-piperidinyl]piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.5718639
• LogD (pH = 7.4): 1.6702783
• Log P: 2.9248114
• 摩尔折射率: 149.4259 cm^3
• 极化性: 57.911858 Å^3
• 极化表面积: 52.15 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: 5
• 质子供体: 0
• Log P: 1.44
• LOG S: -3.29
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 7