N-[3-(4-{spiro[indene-1,4'-piperidine]-1'-yl}piperidin-1-yl)phenyl]pyridine-4-carboxamide

• ChemBase编号: 323573
• 分子式: C30H32N4O
• 平均质量: 464.60128
• 单一同位素质量: 464.25761166
• SMILES: N1(c2cc(NC(=O)c3ccncc3)ccc2)CCC(N2CCC3(C=Cc4c3cccc4)CC2)CC1
• Canonical SMILES: O=C(c1ccncc1)Nc1cccc(c1)N1CCC(CC1)N1CCC2(CC1)C=Cc1c2cccc1
• InChI: InChI=1S/C30H32N4O/c35-29(24-9-16-31-17-10-24)32-25-5-3-6-27(22-25)33-18-11-26(12-19-33)34-20-14-30(15-21-34)13-8-23-4-1-2-7-28(23)30/h1-10,13,16-17,22,26H,11-12,14-15,18-21H2,(H,32,35)
• InChIKey: XDHUDUHJWMZWIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-{spiro[indene-1,4'-piperidine]-1'-yl}piperidin-1-yl)phenyl]pyridine-4-carboxamide
• IUPAC传统名: N-[3-(4-{spiro[indene-1,4'-piperidine]-1'-yl}piperidin-1-yl)phenyl]pyridine-4-carboxamide
• 别名: N-{3-[4-(1'H-spiro[indene-1,4'-piperidin]-1'-yl)-1-piperidinyl]phenyl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.917874
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8748441
• LogD (pH = 7.4): 1.8829138
• Log P: 4.3240185
• 摩尔折射率: 144.9306 cm^3
• 极化性: 54.078465 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.71
• LOG S: -6.81
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4