2,3-dimethyl-7-[4-(3-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}phenoxy)piperidine-1-carbonyl]-1H-indole

• ChemBase编号: 339653
• 分子式: C33H39N5O2
• 平均质量: 537.69506
• 单一同位素质量: 537.31037551
• SMILES: c12[nH]c(c(c2cccc1C(=O)N1CCC(Oc2cc(CN3CCN(Cc4cnccc4)CC3)ccc2)CC1)C)C
• Canonical SMILES: O=C(c1cccc2c1[nH]c(c2C)C)N1CCC(CC1)Oc1cccc(c1)CN1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C33H39N5O2/c1-24-25(2)35-32-30(24)9-4-10-31(32)33(39)38-14-11-28(12-15-38)40-29-8-3-6-26(20-29)22-36-16-18-37(19-17-36)23-27-7-5-13-34-21-27/h3-10,13,20-21,28,35H,11-12,14-19,22-23H2,1-2H3
• InChIKey: GNIHVJQWFHUYHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-7-[4-(3-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}phenoxy)piperidine-1-carbonyl]-1H-indole
• IUPAC传统名: 2,3-dimethyl-7-[4-(3-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}phenoxy)piperidine-1-carbonyl]-1H-indole
• 别名: 2,3-dimethyl-7-{[4-(3-{[4-(3-pyridinylmethyl)-1-piperazinyl]methyl}phenoxy)-1-piperidinyl]carbonyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 16.085041
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.736526
• LogD (pH = 7.4): 3.473379
• Log P: 4.0305114
• 摩尔折射率: 161.2399 cm^3
• 极化性: 62.747463 Å^3
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.31
• LOG S: -5.62
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 7