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

• ChemBase编号: 359971
• 分子式: C34H44N4O3
• 平均质量: 556.73816
• 单一同位素质量: 556.34134129
• SMILES: N1(C(=O)CC[C@@H]2[C@H](N3CCOCC3)CCN(C2)Cc2cc3c(cc2)cccc3)CCN(c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1)C(=O)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C34H44N4O3/c1-40-32-8-4-7-31(24-32)36-15-17-38(18-16-36)34(39)12-11-30-26-35(14-13-33(30)37-19-21-41-22-20-37)25-27-9-10-28-5-2-3-6-29(28)23-27/h2-10,23-24,30,33H,11-22,25-26H2,1H3/t30-,33+/m0/s1
• InChIKey: WYQVDVYUPHGLHF-BZKUTMRRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[(3S,4R)-4-(morpholin-4-yl)-1-(naphthalen-2-ylmethyl)piperidin-3-yl]propan-1-one
• IUPAC传统名: 1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[(3S,4R)-4-(morpholin-4-yl)-1-(naphthalen-2-ylmethyl)piperidin-3-yl]propan-1-one
• 别名: 4-[(3S*,4R*)-3-{3-[4-(3-methoxyphenyl)-1-piperazinyl]-3-oxopropyl}-1-(2-naphthylmethyl)-4-piperidinyl]morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.013440872
• LogD (pH = 7.4): 2.0360727
• Log P: 3.9816222
• 摩尔折射率: 165.4877 cm^3
• 极化性: 65.19162 Å^3
• 极化表面积: 48.49 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: 3.08
• LOG S: -3.37
• 极化表面积: 48.49 Å^2
• 可自由旋转的化学键: 7