1-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}-3-(1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 682162
• 分子式: C23H31N5O3
• 平均质量: 425.52394
• 单一同位素质量: 425.24268988
• SMILES: N1(C(=O)CCn2nccc2)CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2)CCn1cccn1
• InChI: InChI=1S/C23H31N5O3/c29-23(6-10-28-9-2-7-24-28)27-8-1-3-20(17-27)26-13-11-25(12-14-26)16-19-4-5-21-22(15-19)31-18-30-21/h2,4-5,7,9,15,20H,1,3,6,8,10-14,16-18H2
• InChIKey: BCTQQEKWBVUORQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}-3-(pyrazol-1-yl)propan-1-one
• 别名: 1-(1,3-benzodioxol-5-ylmethyl)-4-{1-[3-(1H-pyrazol-1-yl)propanoyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.99428195
• LogD (pH = 7.4): 0.765447
• Log P: 1.4355466
• 摩尔折射率: 129.0209 cm^3
• 极化性: 45.942307 Å^3
• 极化表面积: 63.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.23
• LOG S: -1.16
• 极化表面积: 63.07 Å^2
• 可自由旋转的化学键: 6